Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.2924851221,
1.9671515341,
3.0969280937
],
[
5.434248916,
2.0155689258,
1.5943042718
],
[
6.0897393607,
2.8660645527,
1.0292785474
],
[
4.7234230822,
0.9538215655,
0.7481715551
],
[
5.0236253777,
1.1533439019,
-0.6064633877
],
[
3.2010200389,
0.9693972085,
0.9801421576
],
[
2.4890896924,
-0.0642380034,
0.0851109176
],
[
1.044159134,
-0.0636297574,
0.2717130765
],
[
-0.1449043292,
-0.0421259328,
0.4470842956
],
[
5.3340283367,
0.9399442603,
3.4707386695
],
[
6.073875045,
2.5714760052,
3.5594473775
],
[
4.3175121119,
2.3774991475,
3.3845067975
],
[
5.1120255879,
-0.0281312727,
1.0754001043
],
[
5.5843413665,
1.9472450005,
-0.6257548848
],
[
2.9775034481,
0.7571329713,
2.030892134
],
[
2.813329555,
1.9689795245,
0.754305568
],
[
2.7372070505,
0.150461386,
-0.959463351
],
[
2.8872513024,
-1.0656350518,
0.2970461655
],
[
-1.1971887988,
-0.0339010957,
0.5874943821
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9506475175086389897202358554582557945006960199296185630469045659104407740729085169605434334622227477205667057981829203181978868382246189924565727464518895 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.161088 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:28 | 7384696079029168516302511090085638030451271419773328609028562396022405766956377139092945170245440278432775884454655648470717997839097013059467025668455381 | PO_7384696079029168516302511 | {"dipole-moment": 2.6303, "electronic-spatial-extent": 1687.9617, "enthalpy": -422.538206, "heat-capacity": 37.322, "homo-energy": -0.25918, "homo-lumo-gap": 0.22772000000000003, "internal-energy-298K": -422.53915, "lumo-energy": -0.03146, "polarizability": 78.92, "zpve": 0.152809, "hash": "13356615449591224979880974757234353227363806964526582039977266103842628599826825861113847732831282807437998222204627052523689455396399680703666955413595449", "id": "MD_1335661544959122497988097"} | MD_1335661544959122497988097 | null | [
"dsC7O2H10nsd_1376"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10003059189158463978103868289013717585938222391102826487234310840141554267223315411437003011925043959815384032551757846611307827397024028599014549685132141 | CO_1000305918915846397810386 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.7081626748,
-1.5638991061,
-2.4728385063
],
[
-1.6649601738,
-1.5063556956,
-1.2903040909
],
[
-2.7001295909,
-0.3358401961,
-1.2149976664
],
[
-2.1396919932,
0.0644584659,
0.1606306911
],
[
-1.0528367277,
1.0388784315,
0.0335877424
],
[
-0.09785786,
0.0462090277,
0.0299358824
],
[
1.0831549415,
0.1786281689,
-0.0285254923
],
[
-1.1069698297,
-1.0976110936,
0.1270068318
],
[
-0.8746283296,
-2.1645067161,
1.1711523259
],
[
0.0426665159,
-2.349656255,
-2.3391858909
],
[
-1.2551575945,
-1.7774046682,
-3.3973986331
],
[
-0.1766298681,
-0.6169288532,
-2.609079984
],
[
-2.1773688867,
-2.4680918384,
-1.1863565911
],
[
-2.5960131905,
0.4468614437,
-1.9699487306
],
[
-3.7401249612,
-0.6688598742,
-1.1897725222
],
[
-2.7933261482,
0.3120800569,
0.9958896963
],
[
-0.0081003892,
-2.7765132604,
0.8989894422
],
[
-0.6760123729,
-1.7297641376,
2.1558969254
],
[
-1.7422364565,
-2.8265407204,
1.2571857402
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 2722339436981564231641412420115061014252595006526942993675320961012591648720075341623436125621547545161535942391228015392096855906765498200559739751967314 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.884393 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:15:11 | 11602598429526321964613632735532313709321714589880074518969603967065567000660004458299928322152648189572804520560790384469669216952350049634598621695156769 | PO_1160259842952632196461363 | {"dipole-moment": 4.1005, "electronic-spatial-extent": 1036.5982, "enthalpy": -422.569957, "heat-capacity": 32.614, "homo-energy": -0.26489, "homo-lumo-gap": 0.27692, "internal-energy-298K": -422.570901, "lumo-energy": 0.01203, "polarizability": 74.54, "zpve": 0.156186, "hash": "10213648341218769264785745012288215021327041666502770717406035301577712286170886817401825693672006394610089788244724078780549369430195802446697868383508640", "id": "MD_1021364834121876926478574"} | MD_1021364834121876926478574 | null | [
"dsC7O2H10nsd_4101"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10041310589609208520427095582048429596123487126064953497423357382241367710993321286690281336430427274948327244097804844054849727574267606364017913129775246 | CO_1004131058960920852042709 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.3813405853,
-2.7152163979,
-1.8543779782
],
[
2.2349080266,
-3.2213467753,
-0.4403265232
],
[
2.0681474373,
-4.6088919462,
-0.4044181892
],
[
1.5219884907,
-2.4277366071,
0.6212460841
],
[
0.9155705085,
-1.0646543671,
0.3746182867
],
[
-0.2416034841,
-1.1125872697,
-0.4482677345
],
[
3.048447216,
-2.5855791442,
0.6922289911
],
[
3.6445224244,
-3.4500243551,
1.6624214395
],
[
4.1290820674,
-4.247020037,
2.4256371822
],
[
3.2476841604,
-3.1836728116,
-2.3309182707
],
[
1.4888657957,
-2.971376205,
-2.4323993264
],
[
2.5061970229,
-1.630862037,
-1.890498336
],
[
2.6741141579,
-4.9721212823,
0.2552926239
],
[
0.9810570695,
-3.0511847247,
1.3294907153
],
[
0.7005732019,
-0.5784254742,
1.3392806965
],
[
1.6224235162,
-0.4180807024,
-0.154336339
],
[
-0.8839780146,
-1.6895372022,
-0.0225772456
],
[
3.6286017919,
-1.7055529342,
0.4278197967
],
[
4.561437986,
-4.9143585569,
3.1295855465
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13123412595496535106304287223991640089135328602577754421790080631342995300676730590524498772480158151870862809311387159150202262588149761151959851485759429 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.103789 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:36:31 | 2528291650497838656620975663240252564355582929796225809419086682469656792849350824116444761160336000303743752014198573661100496163657171291921829935290755 | PO_2528291650497838656620975 | {"dipole-moment": 1.6182, "electronic-spatial-extent": 1327.4561, "enthalpy": -422.500537, "heat-capacity": 38.308, "homo-energy": -0.24311, "homo-lumo-gap": 0.27615, "internal-energy-298K": -422.501481, "lumo-energy": 0.03304, "polarizability": 80.06, "zpve": 0.152871, "hash": "1381188891235491462268897989943575173110415661311675335632007534472464037067241843792652729084079807832011325155236864855006378569074959884177553883481258", "id": "MD_1381188891235491462268897"} | MD_1381188891235491462268897 | null | [
"dsC7O2H10nsd_5407"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10050035724613641054166509638773466284684661544791310956476521127748896191755098516638392170005916168246660828393143343915344889167423716920885851986890050 | CO_1005003572461364105416650 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.5572287285,
-0.6504065723,
-1.3887696912
],
[
1.7960461015,
-0.1035409745,
-0.1994177365
],
[
1.9187152565,
1.3450863972,
-0.0417766383
],
[
2.282774315,
1.1959935377,
1.321994007
],
[
3.5602735162,
0.4731739746,
1.4829959788
],
[
2.2946104434,
-0.3420269271,
1.2333560592
],
[
1.7943690114,
-1.2955920503,
2.2509686186
],
[
0.7112112697,
-2.2672889866,
1.8155127394
],
[
2.2219356935,
-1.2867849768,
3.3882376659
],
[
2.3889364761,
-1.728981145,
-1.4793944583
],
[
2.2068002096,
-0.1738903026,
-2.3095136454
],
[
3.6314990806,
-0.4723485721,
-1.2968873755
],
[
0.729372552,
-0.3463246974,
-0.2853626241
],
[
1.8140098133,
1.8400596547,
2.0571370911
],
[
4.319733817,
0.548348895,
0.7113237463
],
[
3.9141660313,
0.3607210681,
2.5020870541
],
[
0.5035615237,
-2.9630856999,
2.6288390731
],
[
-0.2069491629,
-1.7263040988,
1.5596613083
],
[
1.0172049836,
-2.8205884138,
0.9205054574
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6021563853934043270901404767769632079663374138653309802457582953663910115222179993987483831455915287403996900387857035326396558175173473781733135052288237 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.812265 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:53:44 | 7427351070614863349363195180216169284520300785359477020626455833669011047873288512748066953670195886417274604826610018990949901472896869113621154676540400 | PO_7427351070614863349363195 | {"dipole-moment": 2.1392, "electronic-spatial-extent": 1165.2172, "enthalpy": -422.529244, "heat-capacity": 33.816, "homo-energy": -0.24258, "homo-lumo-gap": 0.22377999999999998, "internal-energy-298K": -422.530188, "lumo-energy": -0.0188, "polarizability": 76.61, "zpve": 0.154468, "hash": "5639029809149775633499683263955485343281064681326421735389198566267955277747077112168317884312912021394840905355334183548180399159542579457147717021108494", "id": "MD_5639029809149775633499683"} | MD_5639029809149775633499683 | null | [
"dsC7O2H10nsd_4146"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10060057582175366858917190813032124130037692889812862577680997346460389783615460618332801098096406667435685391489514470504338703948938003932365739596768503 | CO_1006005758217536685891719 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.493069839,
0.7236682599,
-0.0373282449
],
[
-0.7497757656,
0.7191553503,
0.6582098584
],
[
-1.3532193972,
2.1337534773,
0.8293802375
],
[
-2.2172223075,
2.3702483202,
-0.4070578012
],
[
-1.6199361018,
2.0618189798,
-1.7546407025
],
[
-2.4803162315,
1.0283180151,
-1.060866091
],
[
-1.7729867215,
-0.0023875142,
-0.2296611696
],
[
-2.4342185937,
-1.2401383058,
0.206872782
],
[
-1.4056108955,
-1.2599154684,
-0.7853552906
],
[
1.118335353,
1.2335731398,
0.4876034468
],
[
-0.6325935504,
0.2080753977,
1.623228632
],
[
-1.9826596717,
2.1578470068,
1.7269657698
],
[
-0.5666791055,
2.8860257912,
0.9638303641
],
[
-2.9997584606,
3.1181285176,
-0.3458244391
],
[
-2.0650468733,
2.5553886834,
-2.6118934123
],
[
-0.5554339789,
1.8787595754,
-1.8286614191
],
[
-3.4439917928,
0.771527836,
-1.4849648516
],
[
-2.1722116524,
-1.6910863391,
1.163891124
],
[
-3.4380316519,
-1.467362333,
-0.1518200726
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9008030886959664583101091361693705031182771356259310172300681736300879334086212366527092876135482577573807303522529450838047262800536919010717351598482924 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.571118 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:17:00 | 10385624595881285032367057952008677116054734413937352180295499542189553108547334959405630320706977767688541438623083641485176659359264663441093720754735960 | PO_1038562459588128503236705 | {"dipole-moment": 3.0978, "electronic-spatial-extent": 1009.123, "enthalpy": -422.523858, "heat-capacity": 31.298, "homo-energy": -0.25201, "homo-lumo-gap": 0.31528, "internal-energy-298K": -422.524802, "lumo-energy": 0.06327, "polarizability": 74.73, "zpve": 0.157694, "hash": "6199451876088769676563052329987709564513233178313288196060709010493263594590204286289130186593633812032510301424075467984853859536960654711043572629301219", "id": "MD_6199451876088769676563052"} | MD_6199451876088769676563052 | null | [
"dsC7O2H10nsd_4201"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10061552526364584311954966428451751989907155966047021212054139749725531002977078595625256725568139322153031078553147109686413849256568009577409721665019548 | CO_1006155252636458431195496 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.1468711456,
-0.1686997207,
0.1438137303
],
[
1.3641987284,
-0.0131573183,
0.1432114549
],
[
1.8453072857,
-0.4891549898,
-1.1099566362
],
[
3.2558145852,
-0.5515654795,
-1.275766643
],
[
3.9345386435,
0.8227439744,
-1.3003864697
],
[
3.4010189981,
-1.2563377725,
-2.6487956978
],
[
4.2438583735,
-0.9969917341,
-3.4601046621
],
[
3.8846761216,
-1.4524633744,
-0.2965220424
],
[
4.4050779744,
-2.2208968692,
0.4684971523
],
[
-0.5627110056,
0.1937629413,
1.0886557677
],
[
-0.5943547517,
0.4033578961,
-0.6739012156
],
[
-0.4251668527,
-1.2189819863,
0.0206118566
],
[
1.6416297297,
1.041163096,
0.2841644029
],
[
1.8174337212,
-0.5903594262,
0.960741778
],
[
3.976338792,
1.2638852478,
-0.3028224382
],
[
4.9511697233,
0.7156969246,
-1.6830699926
],
[
3.3785216878,
1.4858027237,
-1.9685183971
],
[
2.6283902463,
-2.0376477918,
-2.7999958188
],
[
4.8669256349,
-2.891505691,
1.1511415008
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9525987485630685593456441180708422336811344694746807265677568249877610729744520329237276077739373632341439776345148215777205591134831311212978367411876799 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.41955 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:15:41 | 10209001883175020224107989111480617071634617093687504338589951797326189453930022867188602822127336169133282271277318225498941076799155962311243521967375744 | PO_1020900188317502022410798 | {"dipole-moment": 2.7961, "electronic-spatial-extent": 1359.3698, "enthalpy": -422.510547, "heat-capacity": 38.108, "homo-energy": -0.25386, "homo-lumo-gap": 0.21764999999999998, "internal-energy-298K": -422.511491, "lumo-energy": -0.03621, "polarizability": 79.11, "zpve": 0.15132, "hash": "13265180634628981610549968555999129280299366519590583843485385022830145333408997175054194354688039461387854015608062650350937828869797454224856646297325277", "id": "MD_1326518063462898161054996"} | MD_1326518063462898161054996 | null | [
"dsC7O2H10nsd_5908"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10073001985483318632131737099345134731112685881558060409395810349457050759010880340699507373640862507284746456935989998304674053763255028572000983409278637 | CO_1007300198548331863213173 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.6545748258,
0.5901117046,
-0.0205460726
],
[
0.4269313199,
0.0466435223,
0.4495113713
],
[
-0.6022688611,
1.1100673437,
0.7106289954
],
[
-1.7554658928,
1.4798530639,
-0.1777026836
],
[
-2.0276939249,
0.9491397658,
1.2130347711
],
[
-1.7492294434,
1.9522760357,
2.3677840702
],
[
-1.2823694232,
3.3135322596,
1.885255919
],
[
-0.3411201828,
2.1499421064,
1.8475949483
],
[
0.8809922872,
2.12984083,
2.518698742
],
[
2.0099175032,
1.0912862009,
0.7224059787
],
[
0.0689716305,
-0.6429540744,
-0.3223902857
],
[
0.5937629935,
-0.5414637474,
1.3654414941
],
[
-1.9747344071,
2.5009431269,
-0.4696071984
],
[
-1.9535055272,
0.7606939559,
-0.9687043808
],
[
-2.5638829089,
0.0218855849,
1.3714940945
],
[
-2.1057875452,
1.8066445276,
3.3789710372
],
[
-1.6773202886,
3.8091538673,
1.0044671412
],
[
-1.0760848621,
3.9916534355,
2.7099911992
],
[
1.316416987,
2.9757979707,
2.369101039
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6534113837267048790610259857993621176241649126586084668271662632019403338618605441732086637099844406064686956883861766649595077792213920952334573095787301 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.186221 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:52:37 | 6553837970697438995930327022605093903818219801446506532886080286947135003954559459772184349589886766817714791385450610641389475637554118775344007738268335 | PO_6553837970697438995930327 | {"dipole-moment": 2.0153, "electronic-spatial-extent": 1056.6619, "enthalpy": -422.471299, "heat-capacity": 33.631, "homo-energy": -0.20998, "homo-lumo-gap": 0.26781, "internal-energy-298K": -422.472243, "lumo-energy": 0.05783, "polarizability": 74.69, "zpve": 0.155949, "hash": "8602195165939349351731456788362075800082628642282635629611351274465148964421153359148405698544926258331805866924198203858676429196819817018683069874047503", "id": "MD_8602195165939349351731456"} | MD_8602195165939349351731456 | null | [
"dsC7O2H10nsd_5116"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10078638712869861493777239441270282514268803789678639261023858489916908705110508565963412149499880060437684040290765149341441675427343343718965486290861183 | CO_1007863871286986149377723 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.7812727276,
0.1769334126,
3.2640882439
],
[
0.2913883824,
0.1753140702,
3.640682393
],
[
-0.0068938955,
-0.8054218765,
4.7864966376
],
[
-0.5700248235,
-0.1359391635,
2.452294036
],
[
-1.9561081238,
0.2055611543,
2.4740931234
],
[
-1.1616401662,
0.6672309746,
1.3789054833
],
[
-0.9877905523,
-0.5341270213,
0.366621742
],
[
-1.6903925971,
-1.6603705336,
0.8859249083
],
[
-0.4082590823,
-1.3522335761,
1.4296112092
],
[
2.3938165947,
0.4516728074,
4.1281052975
],
[
2.1098108856,
-0.8142491566,
2.9323136084
],
[
1.9909056397,
0.8890055348,
2.4597838469
],
[
0.0119080165,
1.1843229542,
3.9688963681
],
[
0.2440445907,
-1.8331145366,
4.5002329289
],
[
0.5806802094,
-0.5533648258,
5.6747454025
],
[
-1.066436015,
-0.7799297042,
5.0553003956
],
[
-1.1363473037,
1.7296112331,
1.1684017047
],
[
-0.7893418003,
-0.487221477,
-0.6966479583
],
[
0.3586718833,
-2.11639769,
1.4080638991
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5437650205312038790966854661674928483597271751513846237598772766080251661131557616684803363253852144723518835555020653996298098280741738998140691591773552 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,496.787493 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:58:48 | 2981263178429674822760746586362484283823230979857840735437505236291400766474091356625342331449806958812762951988466221397821539762208731196108125363676929 | PO_2981263178429674822760746 | {"dipole-moment": 3.2636, "electronic-spatial-extent": 1135.545, "enthalpy": -422.456074, "heat-capacity": 33.056, "homo-energy": -0.24684, "homo-lumo-gap": 0.2919, "internal-energy-298K": -422.457018, "lumo-energy": 0.04506, "polarizability": 73.99, "zpve": 0.154117, "hash": "1116236488789172340511058578306482819913763707003322262776181400399000931007217344540221628252523492834011701235899807635353424785382391864280804452828332", "id": "MD_1116236488789172340511058"} | MD_1116236488789172340511058 | null | [
"dsC7O2H10nsd_1267"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10087065122374969023799523750939204392077921557140960322056712876663069151700712272456675434292094294992832927068045655640874293375638725802671882082837348 | CO_1008706512237496902379952 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.4185570388,
1.0644553015,
0.0741123411
],
[
1.0819429586,
-0.4192004675,
0.002162357
],
[
1.8626770033,
-1.2091306311,
-1.0968683313
],
[
1.3253189173,
-2.6633628308,
-0.9864365501
],
[
2.0039061097,
-2.6984124498,
0.379475219
],
[
1.8605827715,
-1.2715235129,
1.003103525
],
[
2.0215214448,
-1.0460668469,
2.3547378032
],
[
2.9518807636,
-1.5818316643,
0.017812945
],
[
4.3184750277,
-1.5666194185,
0.0651636178
],
[
1.054960164,
1.5066816975,
1.0070878594
],
[
2.5026851945,
1.225146262,
0.0361866025
],
[
0.969221064,
1.6130072734,
-0.7603789959
],
[
-0.0068814438,
-0.5650355456,
-0.0227146868
],
[
2.0582778021,
-0.7425868829,
-2.0607462707
],
[
0.2382659635,
-2.7938188634,
-1.0410075596
],
[
1.8114811677,
-3.3400277221,
-1.6948461802
],
[
2.2129986965,
-3.5369190431,
1.0326926973
],
[
1.2962991965,
-1.469141882,
2.8276934079
],
[
4.6081920497,
-0.6849747135,
0.3256710096
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12566037705707308699672855801814578168565213857294879663155155818087323144216068685144984387615901160862057116623583159687366866001355719597583208025186994 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.851295 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:16 | 12921980892105914870397913034109773975215210366140648764852739926171708945933863223123324519802968001718282265732318528313513957652465196887672522624624834 | PO_1292198089210591487039791 | {"dipole-moment": 1.4543, "electronic-spatial-extent": 1016.8576, "enthalpy": -422.496188, "heat-capacity": 33.655, "homo-energy": -0.23104, "homo-lumo-gap": 0.28964, "internal-energy-298K": -422.497132, "lumo-energy": 0.0586, "polarizability": 75.01, "zpve": 0.155854, "hash": "3138548436069115549237855607595277518381480101220949143711427670405845958149049638013544855697694302865387393288972320791310101382500866285158311563310374", "id": "MD_3138548436069115549237855"} | MD_3138548436069115549237855 | null | [
"dsC7O2H10nsd_3233"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 1010434449283850622094735224399458933186432562065942919267885847344769562863635437283761287444494425884167400544020064000348015962954667024051590411461359 | CO_1010434449283850622094735 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.1799663879,
-0.1096705247,
0.4293119201
],
[
0.4553582545,
-0.5933527257,
-0.6863655827
],
[
-0.565209588,
0.3818848471,
-1.2868279059
],
[
-1.4777653127,
-0.0406212253,
-1.9624183924
],
[
-0.3691440558,
1.8494229151,
-1.0514770631
],
[
-0.5200066267,
2.6425519622,
0.2954593544
],
[
-0.1570809218,
3.6995009469,
-0.7857236588
],
[
0.9221235446,
2.7019840984,
-1.2969362962
],
[
-1.1746803834,
2.9914149644,
-1.7280676818
],
[
0.5847322882,
-0.0849014145,
1.1845765997
],
[
1.1981197415,
-0.7958788488,
-1.4686837334
],
[
-0.0627298799,
-1.5405665375,
-0.485909225
],
[
-1.5299814562,
2.689668806,
0.712205384
],
[
0.2324082487,
2.4451179729,
1.0615814614
],
[
-0.03917996,
4.77290175,
-0.6360857081
],
[
1.2320159358,
2.8070819328,
-2.3402751611
],
[
1.7670484248,
2.4976312561,
-0.6374585785
],
[
-2.2312582611,
3.0653790031,
-1.460778116
],
[
-1.0232528104,
3.1170184813,
-2.8028147167
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9102638276150261955707839564148553159902425831556784144068304749385910833637556298746498067063001275970762262617762296521370570072136356144613141998978578 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.262432 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:00:16 | 497440138271312302883408334046989262730694149223838090220779947218368067898538235963605769248530784125583635871228764013508595991005083644848281170662860 | PO_4974401382713123028834083 | {"dipole-moment": 1.9647, "electronic-spatial-extent": 1146.4595, "enthalpy": -422.509792, "heat-capacity": 32.044, "homo-energy": -0.23421, "homo-lumo-gap": 0.20855, "internal-energy-298K": -422.510737, "lumo-energy": -0.02566, "polarizability": 76.25, "zpve": 0.156798, "hash": "2301463936517340621679593963589693326597621517483669291647165118107448719493938786787810796985325213547148132847245850551587452924800515428124848701594990", "id": "MD_2301463936517340621679593"} | MD_2301463936517340621679593 | null | [
"dsC7O2H10nsd_4666"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10114245904691698100780195521789432891742499269455217232910682792099191798255738440537698822454181570630230594795320040583343238347674819022287036508995053 | CO_1011424590469169810078019 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.5834541329,
-2.1075790935,
1.4734286221
],
[
5.0804785889,
-2.203843633,
1.6673506241
],
[
4.4582774798,
-1.2255528408,
0.8525073651
],
[
3.0567909964,
-1.2212815864,
0.9503420717
],
[
2.5416340964,
-0.0980104293,
0.0360244962
],
[
3.1407646539,
1.2446007586,
0.4866012691
],
[
3.7302507145,
1.9982999366,
-0.2342521225
],
[
1.0883355105,
-0.0036370262,
0.0924699882
],
[
-0.1059798888,
0.1000506498,
0.1805839935
],
[
7.0940108657,
-2.8517849993,
2.0916136587
],
[
6.8471857954,
-2.2837908467,
0.427000089
],
[
6.943615586,
-1.1142742838,
1.7550288779
],
[
4.7148337019,
-3.2072398485,
1.3930592931
],
[
4.8115111626,
-2.0396324367,
2.7240386248
],
[
2.6231393149,
-2.1836548423,
0.6378480499
],
[
2.7291096659,
-1.0347425088,
1.9870922937
],
[
2.8835684209,
-0.2770989767,
-0.9886260736
],
[
2.9595717123,
1.4700908124,
1.5616082655
],
[
-1.1631855702,
0.1862557446,
0.2357217234
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9656065924198782728493233417303971713142470002311260817472956998322718568579209772247768981841220668244739471282182961851904065266232573385151252545183109 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.35778 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:58:23 | 2237788136649361287312478271919466153839941509530112309743520307377551938113862336591097805559270916002628197332287740372883536657091147966006158275699330 | PO_2237788136649361287312478 | {"dipole-moment": 3.3756, "electronic-spatial-extent": 1685.158, "enthalpy": -422.50784, "heat-capacity": 36.704, "homo-energy": -0.24951, "homo-lumo-gap": 0.22194, "internal-energy-298K": -422.508784, "lumo-energy": -0.02757, "polarizability": 80.45, "zpve": 0.152392, "hash": "14452951787244199358972753172335224275339166630876814791999032414967800389679182058809352847024537209112593398984659337801379273625567166684750976502455", "id": "MD_1445295178724419935897275"} | MD_1445295178724419935897275 | null | [
"dsC7O2H10nsd_6076"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 1012383456994895726649652821512238517240303035333874814587721676192549706255724190684396529575884156738351486866792638474157093559903940605104538589957042 | CO_1012383456994895726649652 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.2061843444,
0.5089370176,
-1.3525210457
],
[
-1.0460386556,
-0.2280733628,
-0.0204785322
],
[
-1.2127653759,
0.7760470745,
0.9818408592
],
[
-2.0480479956,
-1.4124949423,
0.1340848508
],
[
-1.2389915089,
-2.7019099181,
-0.1479400526
],
[
0.1878609342,
-2.2609933358,
0.0232955391
],
[
0.3045199111,
-0.9282065162,
0.0891286331
],
[
1.575433284,
-0.1939819321,
0.239704
],
[
2.6651882925,
-0.7185528313,
0.3208352706
],
[
-1.1513243517,
-0.1912034937,
-2.1908818838
],
[
-2.1745198204,
1.0173595349,
-1.3785105586
],
[
-0.4231481812,
1.2622165676,
-1.4781665315
],
[
-1.0854862029,
0.3590091334,
1.8412299232
],
[
-2.4108383229,
-1.4192594453,
1.1674579495
],
[
-2.9228733805,
-1.3024960415,
-0.5111406287
],
[
-1.5048039123,
-3.5345564307,
0.5129649527
],
[
-1.3987305504,
-3.06952956,
-1.171324587
],
[
1.0304150553,
-2.9429147738,
0.0620019718
],
[
1.4693544558,
0.9102602657,
0.2887410701
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10134293371941888389425066228850445918474011452112587601340944304023979090486862882004420014442785532128297863681059743408619788841302048941167039173618164 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,500.182957 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:29:58 | 4539066016827082252396399406979555555655491834441901055283554827533778688850349485756486339090444334482118273878753533710178237307606978079566330026360606 | PO_4539066016827082252396399 | {"dipole-moment": 3.1848, "electronic-spatial-extent": 1174.4441, "enthalpy": -422.579808, "heat-capacity": 34.189, "homo-energy": -0.24381, "homo-lumo-gap": 0.18324000000000001, "internal-energy-298K": -422.580752, "lumo-energy": -0.06057, "polarizability": 79.0, "zpve": 0.155451, "hash": "7063657836854942605374836508080744533142637137333348479511144169853032368491851784018936887608935595090069249301502275734999152264067490501494680653109022", "id": "MD_7063657836854942605374836"} | MD_7063657836854942605374836 | null | [
"dsC7O2H10nsd_1587"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10139359463651263004260813289166932471094118169483512013386651145859347303465531207026683102390130108954873257446445579745926555174284233535403408386361623 | CO_1013935946365126300426081 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.2088403754,
-6.1489031515,
-3.2186609302
],
[
-1.5944431129,
-5.0306382274,
-2.6209499035
],
[
-0.8329239282,
-5.3890992978,
-1.4843439065
],
[
-0.2217202815,
-4.207929654,
-0.892700628
],
[
0.287053648,
-3.2433714787,
-0.3820336411
],
[
0.9162444786,
-2.0970268461,
0.2122847514
],
[
0.2633031644,
-1.4810619998,
1.3399043202
],
[
0.3239991434,
-0.7441609969,
0.1216990698
],
[
1.1711256642,
0.5007078766,
0.1129235633
],
[
-2.9019604936,
-6.6545138447,
-2.5274203314
],
[
-2.7720709918,
-5.7848218584,
-4.080561814
],
[
-1.4683869105,
-6.8885646463,
-3.5631540222
],
[
-1.4709625383,
-5.8889902742,
-0.7342510839
],
[
-0.0475680428,
-6.1151173589,
-1.7596855694
],
[
1.9992498561,
-2.1601329278,
0.3185518737
],
[
-0.6347537324,
-0.6715218543,
-0.3931963317
],
[
2.1243613803,
0.3274814378,
0.6194951689
],
[
1.3701142635,
0.8225590013,
-0.9146491388
],
[
0.6534922288,
1.3169280612,
0.6275959233
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13342297941946837751033847750963980563000996570632159562686915063844451507935381861689870558912791787216167256593094441355264487070391560069604281091897974 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.384375 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:31:25 | 4170607554664776236099082068776805998386123353867409760775194387931599553527999353400806127174531968400542634124192613647847800393742302493410334759302732 | PO_4170607554664776236099082 | {"dipole-moment": 1.6411, "electronic-spatial-extent": 2287.2169, "enthalpy": -422.471891, "heat-capacity": 35.55, "homo-energy": -0.25211, "homo-lumo-gap": 0.26949, "internal-energy-298K": -422.472835, "lumo-energy": 0.01738, "polarizability": 85.42, "zpve": 0.153484, "hash": "2080562055443705475172000920184547407817270770103311580365789790152210435757344841608536691888530514173674492951460341981636383744573114980506023086520422", "id": "MD_2080562055443705475172000"} | MD_2080562055443705475172000 | null | [
"dsC7O2H10nsd_5872"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10149686181804251036671804887688839743484139113940596462885446876765072290248996626794072768549285203605221234528666110566568201584554789955883406487396167 | CO_1014968618180425103667180 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.6080885618,
0.8984796308,
0.2598009004
],
[
-1.8611013154,
0.291779578,
0.4051898404
],
[
-2.9029395149,
0.7020822042,
-0.6492295695
],
[
-3.5015360664,
-0.7235304822,
-0.5325437008
],
[
-4.3779189548,
-0.8862037187,
0.7307179596
],
[
-3.2863168091,
-0.9970858211,
1.8180454737
],
[
-2.4617730845,
0.3071492059,
1.8344874803
],
[
-2.3638280589,
-1.931311001,
1.2318152904
],
[
-2.1208927523,
-1.2204980176,
0.0339117703
],
[
-0.0298834071,
0.5732372283,
0.9585532601
],
[
-3.5497706956,
1.55468396,
-0.422438743
],
[
-2.4202364483,
0.8602503264,
-1.617541462
],
[
-3.9155138056,
-1.1830740919,
-1.4287304961
],
[
-5.0657145461,
-0.0505468668,
0.8885776874
],
[
-4.9554799305,
-1.8136166854,
0.6942532348
],
[
-3.6129532404,
-1.3657265313,
2.7904237139
],
[
-3.0467351229,
1.2061769186,
2.0441699227
],
[
-1.6627239857,
0.2261948735,
2.5800780653
],
[
-1.4158217397,
-1.7358628997,
-0.6147123678
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11191639488821510825979618312485972567319801885581189448509102173692880966705867831273053801411231965272941809672693212280441765107358161432087459099973408 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.744146 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:51:22 | 12840315268847695927560797117440772787518769760264030540592853406298372242780025646303850547367704702224955089432542524818987158845130816870840567736056693 | PO_1284031526884769592756079 | {"dipole-moment": 1.0365, "electronic-spatial-extent": 907.7916, "enthalpy": -422.569578, "heat-capacity": 28.731, "homo-energy": -0.23223, "homo-lumo-gap": 0.31226, "internal-energy-298K": -422.570522, "lumo-energy": 0.08003, "polarizability": 72.65, "zpve": 0.160053, "hash": "6996683490098196597063948346977024478881650836835179523629520746234892933563010128384792867510724906961760486868634834486733117302568688236825995260428044", "id": "MD_6996683490098196597063948"} | MD_6996683490098196597063948 | null | [
"dsC7O2H10nsd_2196"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10152799160817951948291006200288009078968179239473811884295688323239242845792705868468091595224097350972054092712971797476056771210361899442689812628457401 | CO_1015279916081795194829100 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.2804990144,
1.2624897544,
-2.7622913933
],
[
1.292759867,
2.0333163518,
-1.8248354569
],
[
1.4176394884,
0.8605030087,
-0.8601322856
],
[
1.2357343484,
0.8422509673,
0.5406610571
],
[
0.4272590119,
-0.0347839978,
-0.2635322925
],
[
0.7599150357,
-1.5138078645,
-0.2155303717
],
[
2.1105597673,
-1.8028919756,
-0.5264595831
],
[
2.5462100734,
-1.2134904708,
-1.7448449768
],
[
2.6417287907,
0.3030038475,
-1.5821381272
],
[
1.7624223283,
0.7416379751,
-3.5721415208
],
[
3.0994327639,
1.8439201197,
-3.1876016245
],
[
1.7405536062,
2.9410799484,
-1.4098952699
],
[
0.3008515646,
2.2753889512,
-2.2138805926
],
[
-0.6332828529,
0.2170225959,
-0.2872085959
],
[
0.5860358735,
-1.9187313542,
0.7867145875
],
[
0.0820649062,
-2.033988958,
-0.916185207
],
[
3.5090645974,
-1.6762818265,
-1.9777517122
],
[
1.8435464108,
-1.4621744795,
-2.5590342134
],
[
3.5718370449,
0.5898883069,
-1.0832341411
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 459226451920034159016569609333298426040626700615105444013287052896016026975548500584393580080130831796225790210213288833576881692246399424874225995611783 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.454299 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:16:37 | 1287395295978107918143112844880087988124639968259657889965354993734499171978692537511983382453180642053252323249244719282261890581827733778882463506365556 | PO_1287395295978107918143112 | {"dipole-moment": 2.4556, "electronic-spatial-extent": 1015.52, "enthalpy": -422.520627, "heat-capacity": 29.152, "homo-energy": -0.25318, "homo-lumo-gap": 0.32571, "internal-energy-298K": -422.521571, "lumo-energy": 0.07253, "polarizability": 74.7, "zpve": 0.158837, "hash": "9793784946601261665432083489443954679467205797881782899688968562865497978083539473985077428220864437160685722106532282823123800499445030051545983641545150", "id": "MD_9793784946601261665432083"} | MD_9793784946601261665432083 | null | [
"dsC7O2H10nsd_0341"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10166437908369947095225302362576632924161631390374355083739508906446048757615729290608453311619185836978607187986286301179572734216317113504147617912881092 | CO_1016643790836994709522530 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.1906977443,
-0.3658529588,
-0.5118446326
],
[
0.0270285657,
-0.2097964143,
-0.274746375
],
[
-0.8343706928,
-1.2526939742,
-0.1624503909
],
[
-2.1654820043,
-0.8176991566,
0.1501920633
],
[
-2.2078457038,
0.7206977793,
0.0010308522
],
[
-2.8485416876,
1.2443545287,
-1.3126178629
],
[
-1.6698955874,
1.503374637,
-2.2701099919
],
[
-0.559178796,
2.0088453695,
-1.3358332517
],
[
-0.7122475529,
1.1147988834,
-0.0876167056
],
[
-2.8497622464,
-1.3297903276,
-0.5326303345
],
[
-2.3936592092,
-1.1392357768,
1.1719266498
],
[
-2.7064370608,
1.1534580326,
0.8700219305
],
[
-3.5929868865,
0.5532057793,
-1.7196590137
],
[
-3.367350131,
2.1874602019,
-1.1082706202
],
[
-1.3553002848,
0.568724426,
-2.7503486778
],
[
-1.9168724039,
2.2094250645,
-3.0670303025
],
[
0.4458593578,
1.9364287428,
-1.7578046984
],
[
-0.7388142547,
3.0548137001,
-1.0643028583
],
[
-0.3178062858,
1.5905535932,
0.8137909201
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 360768705851705950618889882221424121582293723629233300180855501621885624276451999511125310789201643490918549271246255680458956155547611223121974604852967 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,501.103627 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:55:43 | 11058112419733912423950436823850205890214780913653976814782722281110546595209450289897228269676476813877085604662653228456710148201854464188920619643769834 | PO_1105811241973391242395043 | {"dipole-moment": 4.3043, "electronic-spatial-extent": 1030.8813, "enthalpy": -422.616477, "heat-capacity": 28.593, "homo-energy": -0.26075, "homo-lumo-gap": 0.27487, "internal-energy-298K": -422.617421, "lumo-energy": 0.01412, "polarizability": 73.44, "zpve": 0.160468, "hash": "796221917720515595469229379125785308264344282365707267415904421031753779444757611563957687277892449900231302498039492578859810122335024309189518921034649", "id": "MD_7962219177205155954692293"} | MD_7962219177205155954692293 | null | [
"dsC7O2H10nsd_0727"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10182580122999124424032617101007327329271838155679019045781681900776032073472543109643044655940841316731879835871053132597686321807313644928486451307009210 | CO_1018258012299912442403261 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.0179137892,
-0.1535307428,
-0.0077993277
],
[
1.4875828757,
-0.0102794968,
-0.2947938316
],
[
1.9798037259,
1.3516670767,
-0.1516987945
],
[
2.3773285945,
2.4855698607,
-0.0299919911
],
[
2.7958410293,
3.8561125858,
0.1298668858
],
[
2.0318161687,
4.7431071994,
0.4494886304
],
[
4.2682158713,
4.1790181756,
-0.1203469145
],
[
4.9942131819,
3.0340481801,
-0.4706707226
],
[
6.3569269714,
3.3004563787,
-0.7091819031
],
[
-0.2498185301,
0.1586532821,
1.0136196775
],
[
-0.6040852134,
0.4658095696,
-0.6914337684
],
[
-0.3284408128,
-1.1949768893,
-0.1308925619
],
[
2.0619098766,
-0.6630511909,
0.375486756
],
[
1.7114564946,
-0.3592429298,
-1.3113281204
],
[
4.304585731,
4.9474934311,
-0.9112934519
],
[
4.6601419338,
4.6507553589,
0.7967773477
],
[
6.8538407451,
3.7133144446,
0.1827872071
],
[
6.8317967104,
2.3527695529,
-0.9728086165
],
[
6.4941412152,
4.0119619133,
-1.5386003103
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 535012176534510769581183667430187695316899456879365082070425535681119774603478859399830782889902502454845943304806075660914123749902471442364074960857948 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.477782 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:08:31 | 9613809350588102338208246968117018729203314143034766819276751882807518617167442272531818809210956795890192669003219496575786569298012031168155119806388770 | PO_9613809350588102338208246 | {"dipole-moment": 3.0676, "electronic-spatial-extent": 1930.4021, "enthalpy": -422.509885, "heat-capacity": 36.445, "homo-energy": -0.25419, "homo-lumo-gap": 0.20551000000000003, "internal-energy-298K": -422.51083, "lumo-energy": -0.04868, "polarizability": 84.71, "zpve": 0.153084, "hash": "10822819081336154995783717429082697091716942166469058205419929092396876573144614635948754663901476117336497370214977841425400100880985061452576687906110329", "id": "MD_1082281908133615499578371"} | MD_1082281908133615499578371 | null | [
"dsC7O2H10nsd_5886"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 1018265251745560718005317286607720592662497895418722085157802449029841487104855590880363386291942552715671042304972674398074953193776023653157421600084299 | CO_1018265251745560718005317 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.6404635922,
-0.0639977749,
1.2141413759
],
[
1.0962031802,
0.2718164219,
-0.1783783007
],
[
1.819438765,
-0.462859249,
-1.3040728307
],
[
1.4757577559,
-1.949863296,
-1.4293379428
],
[
1.5929559869,
-2.242659671,
-2.9600289483
],
[
2.0155113108,
-1.0417741802,
-3.5968686091
],
[
1.1357575007,
-0.3233199212,
-2.6930649157
],
[
0.3368295876,
-1.6807791229,
-2.3846838321
],
[
-0.9737366634,
-2.0584144863,
-2.3052954306
],
[
1.5187743611,
-1.1275796574,
1.4441417958
],
[
2.7079665289,
0.1712703173,
1.2882404253
],
[
1.1190376074,
0.5050673445,
1.9899274981
],
[
0.0245805806,
0.037803982,
-0.2216818623
],
[
1.1859263141,
1.352603482,
-0.3522108066
],
[
2.8858107739,
-0.2061268097,
-1.3198356622
],
[
1.5609756819,
-2.7459567952,
-0.700421282
],
[
1.8695594706,
-3.2004323909,
-3.3803185084
],
[
0.7814071088,
0.6286208609,
-3.0861453374
],
[
-1.3326842432,
-2.1117430839,
-3.1992612462
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 243351530227979193341766798010864834539453296916044169895208784048123003937554479338453818147647914286888540793186596248467067179310509253321207398565936 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.343503 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:45:09 | 11285408617330015775544044115658977291333989047445709785477963442529568121319902505844884120266878552394232557311532145141518037368684400539192115302593216 | PO_1128540861733001577554404 | {"dipole-moment": 0.9303, "electronic-spatial-extent": 1170.1354, "enthalpy": -422.477407, "heat-capacity": 32.157, "homo-energy": -0.2268, "homo-lumo-gap": 0.29401, "internal-energy-298K": -422.478351, "lumo-energy": 0.06721, "polarizability": 74.6, "zpve": 0.156124, "hash": "3364499755763903659958987873854092812495655724438628610835442002120501721820613391153607093664661007027566407106422794688215963787222041988965131452598993", "id": "MD_3364499755763903659958987"} | MD_3364499755763903659958987 | null | [
"dsC7O2H10nsd_5460"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10183091189999900076273735699569761045192807070102224043331432161758694188849704940299582128554229182000496721544374973976799096265043327499044491229125963 | CO_1018309118999990007627373 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.3384392962,
-2.9438560063,
-2.4436795286
],
[
-0.0550809101,
-1.6092957151,
-2.047198137
],
[
-0.7283514819,
-1.2737899265,
-0.7016956052
],
[
-0.2304821748,
0.0003754415,
-0.0349672161
],
[
0.206323274,
1.2647469583,
-0.7338634908
],
[
0.6926768559,
1.0313618841,
-2.0543882888
],
[
1.6973141797,
0.1007982812,
-1.5218604951
],
[
1.4544916466,
-1.3142025399,
-2.035864403
],
[
1.2345174039,
0.3753958189,
-0.0838448135
],
[
0.0404349434,
-3.534521854,
-1.7830193448
],
[
-0.5017887831,
-0.9889851304,
-2.8266227072
],
[
-1.8140233078,
-1.2443713114,
-0.8461824977
],
[
-0.5320836597,
-2.1061432713,
-0.0082335853
],
[
-0.686756803,
0.2117444518,
0.9305019428
],
[
-0.1573105783,
2.2594254922,
-0.5020585615
],
[
2.7001400242,
0.4754764317,
-1.7469546998
],
[
1.8502783326,
-1.4464482351,
-3.0481272104
],
[
1.984307821,
-2.0231631586,
-1.3833004898
],
[
1.8736767336,
0.5173467588,
0.7771786516
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8113587747948666418260085597017541413132749137337777122642462670855789155094839928616391750003252422832851599874587530997685561126452533917902481047792615 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.497429 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:36:10 | 375943060784630251127817711130668029037623314612306294222194115295944898169572225867772221609532068053931072513230755508354923151761447009619175670452635 | PO_3759430607846302511278177 | {"dipole-moment": 2.8699, "electronic-spatial-extent": 1025.4279, "enthalpy": -422.522488, "heat-capacity": 29.702, "homo-energy": -0.23027, "homo-lumo-gap": 0.30289, "internal-energy-298K": -422.523433, "lumo-energy": 0.07262, "polarizability": 73.37, "zpve": 0.159195, "hash": "6384399670116326963035537214296345380605938529879305519445978562747834344224812182332015731957828880995226213686558958630852754890001022318707829689843530", "id": "MD_6384399670116326963035537"} | MD_6384399670116326963035537 | null | [
"dsC7O2H10nsd_4025"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10202731546606346997050894493227332335708279559743432720786922089769718566282425710493098781596553553562355972058008363312957271421155284897479531763148814 | CO_1020273154660634699705089 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.2180983153,
1.8298698953,
-0.1885065687
],
[
-1.3590408943,
1.010001197,
0.5484859196
],
[
-1.5889917965,
-0.4788091047,
0.5852697237
],
[
-0.4405726257,
-1.2779792574,
0.6090289217
],
[
-1.9308485337,
0.382217104,
1.7809872484
],
[
-1.2890162154,
0.3833823706,
3.182342368
],
[
-2.682631304,
0.6719336047,
3.7677575774
],
[
-3.6636796117,
-0.3917293981,
3.361059963
],
[
-3.2985663199,
0.6735065561,
2.3626557967
],
[
-2.0301478057,
1.6926724852,
-1.123289503
],
[
-0.3159761471,
1.3279888592,
0.5950811753
],
[
-2.424121268,
-0.8559723779,
-0.0082475778
],
[
-0.5926326116,
-2.0002601943,
1.2274686056
],
[
-0.8094505692,
-0.5454731586,
3.512576583
],
[
-0.5828108142,
1.2067569939,
3.3160088914
],
[
-2.881046716,
1.3459753062,
4.5915672338
],
[
-3.3370253284,
-1.4195101454,
3.2142255924
],
[
-4.6539390683,
-0.2998622392,
3.7963908792
],
[
-4.0222011449,
1.3503429935,
1.9284548602
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9767707821265304251840504355473300452510713697894056626553191937653037678178556416582265017079742356349822825196422322468914694272428574290980236947900672 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.703102 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:53:14 | 9648642221046632618166799066702505400975063409877403940694163004449714177159151866134085791950608228608282931378405188189259577038342044556825273236298481 | PO_9648642221046632618166799 | {"dipole-moment": 0.9349, "electronic-spatial-extent": 1149.0292, "enthalpy": -422.490123, "heat-capacity": 33.43, "homo-energy": -0.22825, "homo-lumo-gap": 0.29673, "internal-energy-298K": -422.491067, "lumo-energy": 0.06848, "polarizability": 75.85, "zpve": 0.155911, "hash": "11809217178130483650470219267723134909309767209099646347490028178882827407040597016751423798608547853957057554977878936458207503658046138845373697918990149", "id": "MD_1180921717813048365047021"} | MD_1180921717813048365047021 | null | [
"dsC7O2H10nsd_2651"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10219021674031198875477845301763782341427789065028868602217211694535676534221634529181837960103662728189544898546431913035009324896877211732379574525624573 | CO_1021902167403119887547784 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.030109207,
-0.4123459047,
-0.9582866842
],
[
0.8439193889,
0.2576667767,
0.393720596
],
[
1.4324761395,
1.6758489151,
0.5259723542
],
[
1.2459203529,
2.1813234197,
1.9227103827
],
[
2.3681777381,
1.2139766853,
1.6386112119
],
[
1.8778747921,
-0.24165222,
1.5048997237
],
[
2.8748646191,
-1.0837734784,
1.0045136811
],
[
1.2584192255,
-0.8783026734,
2.7261758473
],
[
1.5560508102,
-1.9952460606,
3.0843392221
],
[
0.7297973752,
-1.46368169,
-0.9238092339
],
[
0.4133590313,
0.0924975043,
-1.7098403911
],
[
2.0734965907,
-0.3755528874,
-1.2777245216
],
[
-0.2089554503,
0.1965929858,
0.6986028883
],
[
1.6401891166,
2.333898077,
-0.3091962395
],
[
1.5730428768,
3.1998518541,
2.1062539117
],
[
0.3716533757,
1.8955818929,
2.5019635771
],
[
3.4081602212,
1.4557373381,
1.8198886892
],
[
2.8114856106,
-1.8979114859,
1.5304508486
],
[
0.5058617189,
-0.2810646086,
3.2757073663
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12240624304858019400781518797167827137964468555186580643779212182183926581959810159915149438527420784484792862359562503167979883183530416939469683508677898 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.851123 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:04 | 2015590000626077478840391376868676764923519105181362951923581705874280839377587213331351115758155068691588425357480355850453732459711839605669413741450960 | PO_2015590000626077478840391 | {"dipole-moment": 2.3527, "electronic-spatial-extent": 1110.0007, "enthalpy": -422.532078, "heat-capacity": 33.526, "homo-energy": -0.24733, "homo-lumo-gap": 0.20925, "internal-energy-298K": -422.533023, "lumo-energy": -0.03808, "polarizability": 76.07, "zpve": 0.155343, "hash": "11700228113695176737261373695572655311792325133944919718473882499408813844631575210219830445259367802892176102732786380957796992819808571426696749191372531", "id": "MD_1170022811369517673726137"} | MD_1170022811369517673726137 | null | [
"dsC7O2H10nsd_3139"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10224083803260222914267546624759557713820245776030466751383654848178092288854525554462209008977911963090958395160887487429892530861293389819443317966487582 | CO_1022408380326022291426754 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.0984716878,
-0.1995474337,
0.087367175
],
[
1.408976748,
-0.010703869,
0.0878228863
],
[
2.0418187649,
-0.6361107284,
-1.0645872901
],
[
3.1245580119,
-1.366542663,
-0.4617087441
],
[
3.6706040368,
-0.4107983043,
0.6219408203
],
[
2.2415693701,
-0.6582925433,
1.205379418
],
[
2.4270960378,
-2.1455970467,
0.6873037852
],
[
1.2892182469,
-3.0743681267,
0.362903364
],
[
0.8951965096,
-3.9347248815,
1.1135439635
],
[
-0.549985088,
0.4205714287,
0.868800556
],
[
-0.5096414926,
0.1173822245,
-0.8757464035
],
[
-0.40041386,
-1.2346597029,
0.2607713486
],
[
1.6196742854,
1.0673348265,
0.0498653124
],
[
3.7286609526,
-1.8352073063,
-1.2368278656
],
[
4.4671715146,
-0.8470532265,
1.2254328717
],
[
3.9238794621,
0.6051830806,
0.3103264597
],
[
1.9728128,
-0.4436729219,
2.238294409
],
[
3.1245992539,
-2.6656021778,
1.3473123898
],
[
0.8460087838,
-2.9447099684,
-0.6465388062
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5819690746073942973167021582681664559660427747712272137317650065320507997555542259319201052553266596349418166152700890844182592407016776342134244375961220 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.983016 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:45:40 | 786407866725627050769126764499222325668899370822038078332563030315648923871411746697763032884275773097247663561787843301198816891942229072058400002069858 | PO_7864078667256270507691267 | {"dipole-moment": 2.7453, "electronic-spatial-extent": 1079.3642, "enthalpy": -422.537998, "heat-capacity": 30.876, "homo-energy": -0.23776, "homo-lumo-gap": 0.20913, "internal-energy-298K": -422.538942, "lumo-energy": -0.02863, "polarizability": 75.97, "zpve": 0.15714, "hash": "1027467436269956626734684855264315681705317823134171850184866094837387527518246095745374565300651694355479589083026030917795336714786541642492071754283913", "id": "MD_1027467436269956626734684"} | MD_1027467436269956626734684 | null | [
"dsC7O2H10nsd_4171"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10227364788370427600874577077699674585046037585568030684039261756693314185008515554741994548483927646250387598832087920060040403208823562704779440057794529 | CO_1022736478837042760087457 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.4065301519,
0.6902690946,
0.1441641125
],
[
-0.9763842488,
0.9148520659,
0.2146620088
],
[
-1.5224041865,
2.1038745603,
-0.6194814276
],
[
-2.6305011073,
2.1870131273,
0.4710566011
],
[
-1.5841877983,
1.6204453391,
1.4652350181
],
[
-3.6982131926,
1.2659059099,
0.2515601059
],
[
-3.2918034868,
-0.0032713946,
-0.1918753252
],
[
-2.7276274279,
-1.0359163303,
0.7571671511
],
[
-1.8163257465,
-0.2914195768,
-0.2017320042
],
[
0.6044825051,
-0.116222132,
0.6332282038
],
[
-0.8605436923,
2.9710917963,
-0.5631241135
],
[
-1.8216656071,
1.9152134141,
-1.6526692454
],
[
-3.1011422433,
3.1471794671,
0.6793458357
],
[
-0.9013150421,
2.4014988178,
1.8084170271
],
[
-1.9393227015,
1.0397070726,
2.3174518134
],
[
-3.916753682,
-0.3530708459,
-1.0075553902
],
[
-2.6937923003,
-0.8054017436,
1.8146038579
],
[
-2.9414843001,
-2.0761294911,
0.5343261235
],
[
-1.3999065935,
-0.8300200709,
-1.0484673529
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9945114076199034563204646138454378087637290124827813294953156462590394928869015344764827773651045853261129324125149376996100906224968572280105099542858918 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.482953 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:13:42 | 12982404664281072251747281591369290273771364739338595262558812997272682594364156618640100556300925373087181618710748016955777418202749081325517080762517765 | PO_1298240466428107225174728 | {"dipole-moment": 1.2464, "electronic-spatial-extent": 951.0212, "enthalpy": -422.522257, "heat-capacity": 30.507, "homo-energy": -0.23267, "homo-lumo-gap": 0.30938, "internal-energy-298K": -422.523202, "lumo-energy": 0.07671, "polarizability": 73.66, "zpve": 0.15835, "hash": "2643389039566542496891233429372138667070804003142363350647013336578538995048249973662835702626699108116650361715173261451193643725139869573344737461294621", "id": "MD_2643389039566542496891233"} | MD_2643389039566542496891233 | null | [
"dsC7O2H10nsd_1821"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10247672949105245396470070626590972727913545053975214531043322176882458395857028161007886455780484749825023913861290321333820005378743068285078208111224216 | CO_1024767294910524539647007 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.0641324364,
-0.3832251206,
-0.6438829166
],
[
-0.2260975088,
0.044770321,
-0.2406452728
],
[
-0.2858544385,
0.6586622197,
1.0308530199
],
[
0.2518285839,
2.1291349733,
1.0249798369
],
[
1.7500379189,
2.2494529325,
1.292525719
],
[
2.1716316803,
2.2172263059,
2.751154682
],
[
2.5571444526,
2.379854234,
0.4006764767
],
[
-1.6846208801,
0.635238211,
1.4623818366
],
[
-2.82382033,
0.6405726419,
1.8422846258
],
[
1.5380093552,
-1.0086252004,
0.1289230503
],
[
0.9204895276,
-0.9871242111,
-1.5426706815
],
[
1.726643988,
0.4579414952,
-0.8733718456
],
[
0.3035454362,
0.0645865749,
1.7521358447
],
[
0.0207914032,
2.5585664766,
0.0476268874
],
[
-0.2879554539,
2.6885976914,
1.7946976502
],
[
3.2566094643,
2.1386297723,
2.8258618069
],
[
1.8410129466,
3.1401109235,
3.2430081438
],
[
1.6946768657,
1.3898436274,
3.287614572
],
[
-3.8338986776,
0.6314415214,
2.1705194644
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10255301792812428162940958728033241011657975096468735267797660472083304270653562543927546460500239552503595199687002453404699740411294001199335799123541648 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.376665 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:30:47 | 11406699120422885095512552678756909648364989879477308435870943791480877199717727432841681732837044664753075131988942452518356576115023453428819416331785491 | PO_1140669912042288509551255 | {"dipole-moment": 2.4329, "electronic-spatial-extent": 1412.8685, "enthalpy": -422.50786, "heat-capacity": 37.513, "homo-energy": -0.24928, "homo-lumo-gap": 0.22447, "internal-energy-298K": -422.508804, "lumo-energy": -0.02481, "polarizability": 78.85, "zpve": 0.151899, "hash": "7416026756289902020617016249966864875751916426611787332580098656291899183586712018640819272263177984778982830420374131999197192719922508763371442345130041", "id": "MD_7416026756289902020617016"} | MD_7416026756289902020617016 | null | [
"dsC7O2H10nsd_4795"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10248644676591338176407728366373314234805436971610538999551702269940834509315841703650911900036291674986061506244802566552435451431513617066484840185637403 | CO_1024864467659133817640772 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.1008747399,
1.2616069375,
-0.7714552767
],
[
-0.0878520329,
-0.1644240167,
-0.1888888122
],
[
1.2691079443,
0.2518049672,
0.3986689127
],
[
1.1815840373,
1.5605562235,
-0.1778808287
],
[
1.7333888821,
0.1897526375,
1.8717026368
],
[
1.667198697,
-1.3138326492,
2.2027608529
],
[
2.3862746497,
-1.8347886979,
0.9110434171
],
[
2.6327850399,
-0.4618437411,
0.2560582938
],
[
3.1028853131,
0.341893768,
1.3831594051
],
[
-0.0688425233,
1.3314419228,
-1.8648628166
],
[
-0.8878366509,
1.9247960087,
-0.3942168821
],
[
-0.8659363206,
-0.382648345,
0.5454476665
],
[
-0.0498336686,
-0.9741199591,
-0.9204836547
],
[
1.435711166,
0.9287578677,
2.6152042458
],
[
2.2199023193,
-1.542858184,
3.1156945114
],
[
0.6448387868,
-1.6868088981,
2.3121067883
],
[
3.3267681092,
-2.3447417294,
1.1273843278
],
[
1.7631717929,
-2.4970241545,
0.3032012712
],
[
3.2478920284,
-0.3841312979,
-0.6401223284
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5030793001560335683274733874702781662868663337514221197703012884575080586216634162594846188344364171425844328066430425373864655697906484183283630012791284 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.145069 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:05 | 7685796718849168807872650017238300694262094887336363201308629179401028687978864580496247519478274166818819312956084807779756004558481165449160466166661077 | PO_7685796718849168807872650 | {"dipole-moment": 3.1838, "electronic-spatial-extent": 1017.4929, "enthalpy": -422.508847, "heat-capacity": 28.886, "homo-energy": -0.23856, "homo-lumo-gap": 0.32009, "internal-energy-298K": -422.509791, "lumo-energy": 0.08153, "polarizability": 73.9, "zpve": 0.158504, "hash": "1446128123664438866591671740080100723509705559185201071529665097176792112134024504751540213859769657431458317801245105544901491967100835119508562697072866", "id": "MD_1446128123664438866591671"} | MD_1446128123664438866591671 | null | [
"dsC7O2H10nsd_0478"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10249766726480066154768428074926113070772258407940425734779313117959123488958674039893619970790842476276691375864392725513230602348378472838332244065557000 | CO_1024976672648006615476842 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.0083543081,
-0.2141649334,
-0.1816493304
],
[
1.5021616336,
-0.1382449962,
-0.0741672582
],
[
2.5005859439,
-0.2086034585,
-1.2604231613
],
[
3.3055056526,
0.6276104342,
-0.2426986187
],
[
3.642490526,
-0.3738664878,
0.8833432966
],
[
2.2290124689,
-0.9714325656,
0.9923894248
],
[
1.8608365434,
-2.3133050684,
1.4421064649
],
[
1.6139796717,
-1.1572232515,
2.2581158598
],
[
2.0468070042,
1.1981906618,
0.2293770324
],
[
-0.4449971749,
-0.069616488,
0.803079437
],
[
-0.366560989,
0.55292017,
-0.8634502425
],
[
-0.2990032261,
-1.1937718311,
-0.5619860164
],
[
2.8835634095,
-1.18189863,
-1.5805823983
],
[
2.1586955699,
0.3883805555,
-2.1068679887
],
[
4.0509864839,
1.3683288169,
-0.5291688687
],
[
4.4125122275,
-1.1018772864,
0.6134542115
],
[
3.928784129,
0.1336479964,
1.8069336439
],
[
0.9705040752,
-2.8033934017,
1.0495160976
],
[
2.6323596427,
-2.9882481761,
1.8110711047
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3044832734910154177904540404334482553253422043257157714127076010963852978563853437221970903906568515626939230387258338641098550443585628496815181825048245 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.351767 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:46 | 11006277831536523604953230045938040153672607627854915427001910514245962314785701378796379791259753372805452503633299476133819646389794451544319546869638006 | PO_1100627783153652360495323 | {"dipole-moment": 2.9452, "electronic-spatial-extent": 979.6066, "enthalpy": -422.516103, "heat-capacity": 30.986, "homo-energy": -0.24063, "homo-lumo-gap": 0.32507, "internal-energy-298K": -422.517047, "lumo-energy": 0.08444, "polarizability": 74.28, "zpve": 0.156846, "hash": "12972856867518057624741412362666891516191662519916323509321471870264500303839871223494136947814141522513821217617067321334837029364216966116057006837599860", "id": "MD_1297285686751805762474141"} | MD_1297285686751805762474141 | null | [
"dsC7O2H10nsd_1822"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10250365404042581697464142949878990929786876853870757990437681559068865899250948991438532067260224456389770076970927279250314285792957907877290162366002448 | CO_1025036540404258169746414 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.4526881423,
0.0751761285,
0.0618701345
],
[
0.0396656137,
0.1194726268,
0.1012850355
],
[
-0.4511504387,
0.6970767062,
1.2702215619
],
[
-1.8395573064,
0.2497665717,
1.6059002265
],
[
-2.4506815192,
0.9145947364,
2.8681763009
],
[
-1.5022638116,
1.8599474796,
3.5961048919
],
[
-1.2819847495,
0.3902469931,
3.6992249433
],
[
-1.2268118119,
-0.2082079835,
4.9422716866
],
[
-0.6634255491,
-0.262498842,
2.4274822731
],
[
1.8635810162,
-0.5247849754,
0.8862410195
],
[
1.7333723034,
-0.3807856622,
-0.8902170753
],
[
1.8900322556,
1.0835353491,
0.1166553102
],
[
-0.1089142107,
1.7198935333,
1.4245484986
],
[
-2.4243142933,
-0.2953710613,
0.8763871905
],
[
-3.5134961279,
0.9236651018,
3.0738245802
],
[
-0.8313396624,
2.5516105612,
3.0983755432
],
[
-1.9483890757,
2.2665186586,
4.4993033968
],
[
-1.5833063133,
-1.1006328646,
4.8624043038
],
[
-0.2212744414,
-1.2513265674,
2.4183952482
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1948923671682651354292908630803779454033288524773078986004155704731246351555605056347849093574924523625954382715293692129176268295675694131555334394374719 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,496.656116 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:30 | 8139429997841176906307574527834080794800223475001510519611072285898171901240278693611110691005599750964246617201231146313727299149229454212392855035464305 | PO_8139429997841176906307574 | {"dipole-moment": 0.7529, "electronic-spatial-extent": 1289.6194, "enthalpy": -422.451587, "heat-capacity": 33.383, "homo-energy": -0.20398, "homo-lumo-gap": 0.28305, "internal-energy-298K": -422.452531, "lumo-energy": 0.07907, "polarizability": 75.64, "zpve": 0.155007, "hash": "1576294968305349412022404880078062271978745140594866784924787253970882007129291985123350386424720709496448632062346348823326472439989445728574437064857337", "id": "MD_1576294968305349412022404"} | MD_1576294968305349412022404 | null | [
"dsC7O2H10nsd_5477"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10266860220560746726246888699389573429911879334012978056421597978571628404023768834855094747215301251339954636919509566698708171893080971687352178942615778 | CO_1026686022056074672624688 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.0186410004,
0.423702203,
-2.6970306642
],
[
0.5469196099,
0.6327608874,
-1.2696369278
],
[
1.3995753319,
1.5943908988,
-0.6541331954
],
[
1.0961521369,
1.8409155316,
0.6714754996
],
[
1.5603519827,
3.1361862287,
1.1991577654
],
[
1.2801556491,
3.208330015,
2.7079981876
],
[
-0.2331046784,
3.0797603488,
2.3664211801
],
[
-1.2288436153,
3.1993173342,
3.023112622
],
[
0.0400047692,
2.9476925564,
0.9050352153
],
[
0.3859523585,
-0.3134349528,
-3.1998993073
],
[
0.972799455,
1.3609807783,
-3.2586312447
],
[
2.0513281154,
0.0643029919,
-2.7126856528
],
[
-0.4941793259,
0.9876000074,
-1.2460867017
],
[
0.5840236742,
-0.3108419923,
-0.7031450654
],
[
1.0883555605,
0.952619579,
1.3084831878
],
[
2.2480595499,
3.7616322895,
0.6467545326
],
[
1.727262869,
2.433370814,
3.3382688375
],
[
1.4827981786,
4.1896174809,
3.1459374746
],
[
-0.5660917616,
3.2783659701,
0.0711302469
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 2281991527717082858888768028186475158070729444936498864726890552005743987554373605057427775313668588082725545381956588204777659139473563128078072698646608 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.623391 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:14 | 10589201837083623631079311092009756122089209016596955969850453498539655739361902831849298270051093622941394843979658082096243486800761893397969458540808523 | PO_1058920183708362363107931 | {"dipole-moment": 2.8474, "electronic-spatial-extent": 1571.5269, "enthalpy": -422.522047, "heat-capacity": 32.919, "homo-energy": -0.23763, "homo-lumo-gap": 0.22832, "internal-energy-298K": -422.522991, "lumo-energy": -0.00931, "polarizability": 78.78, "zpve": 0.155026, "hash": "2744500760168496142604307359402251473450102262863304925238304345729633387734124629447950035195550432611422445814637555066790809099769138528418596043584614", "id": "MD_2744500760168496142604307"} | MD_2744500760168496142604307 | null | [
"dsC7O2H10nsd_6015"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10270234080384639877257765523609197110266764543306863244427191217488532231018255845233664972525399106931799263694676843223270690859750608158515852710704480 | CO_1027023408038463987725776 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.6846753675,
2.4900111707,
0.8689822506
],
[
-1.6415323086,
1.6796756885,
-0.3325997936
],
[
-0.2661825723,
1.3694938683,
-0.1222299569
],
[
0.7637028238,
1.4714345041,
-1.2487250406
],
[
1.3549170864,
0.2145166093,
-0.8502072533
],
[
0.2809870864,
-0.0567249576,
0.0916231113
],
[
0.7343141927,
-0.1414463343,
1.5595003188
],
[
-0.0214370964,
1.0030451135,
2.2876338116
],
[
-0.232301143,
2.1088154052,
1.2291393839
],
[
-1.8493390451,
3.5463820935,
0.62754197
],
[
-2.4609704411,
2.1522368651,
1.5653335061
],
[
0.3059351804,
1.4152410082,
-2.2452207868
],
[
1.4788713548,
2.3022121615,
-1.2195138996
],
[
-0.3471796355,
-0.8892546313,
-0.2429794221
],
[
0.5469051056,
-1.1158776705,
2.0181571713
],
[
1.8147223277,
0.0323200367,
1.5801733569
],
[
-0.9946145823,
0.6377235032,
2.6353755125
],
[
0.5159948641,
1.3568843766,
3.1713308471
],
[
0.4668053099,
2.9406957592,
1.3290325129
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12296315359795203203707009032918202700583797375463168569546443624630184383902157934022747992354399182829651361731273955773839402908320517913943059892476884 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.482109 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:20 | 9629512926673733234073536101769160428411565173031653543020407847138801834758528866769734215311893332782092827970497490643562233637095430679544863443616637 | PO_9629512926673733234073536 | {"dipole-moment": 2.2789, "electronic-spatial-extent": 992.7282, "enthalpy": -422.521167, "heat-capacity": 28.504, "homo-energy": -0.24823, "homo-lumo-gap": 0.30989, "internal-energy-298K": -422.522111, "lumo-energy": 0.06166, "polarizability": 73.79, "zpve": 0.159018, "hash": "7884355493346108015440133988715134158461562453560350963795084840032632889224912975742399612841352465518265657683345800639298982806790565061233007374572517", "id": "MD_7884355493346108015440133"} | MD_7884355493346108015440133 | null | [
"dsC7O2H10nsd_0533"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10277782822415731301051506479633028431452582767246617176230066202904775494017278711112207439062834819346662583596712225915478488750960866756782649946709069 | CO_1027778282241573130105150 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.2156096239,
-0.4500673172,
0.6674197273
],
[
-0.1272266183,
-0.2538483461,
1.0534846558
],
[
-0.6257722395,
1.0096380081,
0.6909842357
],
[
-2.0904431292,
1.175639975,
1.1038120754
],
[
-2.6235194225,
2.2484497822,
0.9445364585
],
[
-2.813260678,
-0.0201642093,
1.6981279271
],
[
-2.4239033949,
-0.2269329581,
3.1869024943
],
[
-3.1363235658,
-1.3454323966,
3.7890128406
],
[
-3.735712238,
-2.2726653207,
4.2639258729
],
[
1.8849506398,
0.2840668234,
1.1410555404
],
[
1.5029680883,
-1.453527935,
0.9884255916
],
[
1.3366423563,
-0.3737831955,
-0.4239194443
],
[
-0.0471337628,
1.8256054802,
1.1533412318
],
[
-0.5727820105,
1.1639421539,
-0.4006569031
],
[
-3.8860528979,
0.1664199787,
1.6181313305
],
[
-2.5551578082,
-0.9255989326,
1.1428959595
],
[
-1.3441398441,
-0.3964771556,
3.2497776563
],
[
-2.6407093745,
0.6913325366,
3.746553585
],
[
-4.2599364941,
-3.0888767914,
4.6953121248
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5684916966511688019067009700309197619888036237656450547392265440184653554534624059509530931873539893483234369526537020254588223518028657355837912403791916 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.416013 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:56:03 | 4489021422090772445275167438405053012763360328210235621777091686792452372379024089582270708914035659733256194501531676496958120625544681639991244200783619 | PO_4489021422090772445275167 | {"dipole-moment": 2.8175, "electronic-spatial-extent": 1637.205, "enthalpy": -422.509811, "heat-capacity": 36.637, "homo-energy": -0.24649, "homo-lumo-gap": 0.22316999999999998, "internal-energy-298K": -422.510755, "lumo-energy": -0.02332, "polarizability": 79.52, "zpve": 0.152874, "hash": "10563950049060425354037019101363894234137948253621995426413414872012965727458824498971515624202214567260083876512746702802540982999691936493280069683527759", "id": "MD_1056395004906042535403701"} | MD_1056395004906042535403701 | null | [
"dsC7O2H10nsd_5898"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10290167064034520825551415415447719128611916334569471970470107819810800528960680413681642508321452449341196912035034110175288566111936780862590856017653875 | CO_1029016706403452082555141 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.9901378533,
-1.9062225023,
1.4280652642
],
[
-1.0971976247,
-1.1655553697,
0.0963780752
],
[
-1.2047914564,
-2.0566253168,
-0.9948035446
],
[
-0.0263737605,
-0.0567279026,
-0.0878323924
],
[
1.1261245969,
-0.0996982312,
-0.4100269895
],
[
-1.0515855298,
1.0673461432,
0.1363938188
],
[
-2.1378419734,
-0.0223939621,
0.0551224001
],
[
-3.5139018325,
-0.0187308729,
0.6482938681
],
[
-3.328780245,
-0.0043227928,
-0.8522296751
],
[
-1.8599238414,
-2.557279958,
1.5583669074
],
[
-0.0865122387,
-2.525000305,
1.4472646184
],
[
-0.9456182758,
-1.2131224701,
2.2740654797
],
[
-0.3413793508,
-2.4678275923,
-1.120177856
],
[
-0.9474305553,
1.5418350392,
1.1190615744
],
[
-1.0591928802,
1.8484192838,
-0.6292554332
],
[
-3.8771007443,
-0.9325237239,
1.1081069133
],
[
-3.8554322236,
0.8897064144,
1.1344080773
],
[
-3.5430785646,
-0.9123505277,
-1.4041946594
],
[
-3.5462063465,
0.9147159069,
-1.3871113764
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1101556890979304054570670037810202903001932054413489871025346439008334408243851920187092803328949740167460068407072495335608016741600231626340925341652201 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.184081 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:11:45 | 8971386106875289327392657234890008901576578165066879954833233348711655835694167331161175139392817483131218107949475723331839291446243823633784763983737470 | PO_8971386106875289327392657 | {"dipole-moment": 1.9284, "electronic-spatial-extent": 1091.2949, "enthalpy": -422.541724, "heat-capacity": 35.272, "homo-energy": -0.23366, "homo-lumo-gap": 0.20666, "internal-energy-298K": -422.542668, "lumo-energy": -0.027, "polarizability": 76.03, "zpve": 0.153727, "hash": "6234102051364689387095011392798765834431841725310605075397821153586945090088263784199862455276630081008042540180847982115841583493792435701171412153891260", "id": "MD_6234102051364689387095011"} | MD_6234102051364689387095011 | null | [
"dsC7O2H10nsd_1401"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10302298846335373829569483651596045619565124639770952334995041146951550223499801080372529113046639931875298251703110731773853626155888164661762558206512947 | CO_1030229884633537382956948 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.4626801355,
0.4505401671,
-0.0498074566
],
[
-0.6690282956,
0.300618857,
0.7562905509
],
[
-2.1173370585,
0.2263286875,
0.1573379779
],
[
-1.7959520928,
-1.2356550874,
-0.2957312945
],
[
-1.225225415,
-1.1151750479,
1.1440551793
],
[
-0.6037219934,
-2.1524953056,
1.8091556681
],
[
-2.5371315067,
-0.379614569,
1.5044773725
],
[
-3.8314089815,
-0.8819537643,
2.0304916077
],
[
-3.0456021197,
0.1972602667,
2.7786708823
],
[
0.4725475324,
-0.2414810406,
-0.7189251675
],
[
-0.5521428397,
1.0037600364,
1.5847088865
],
[
-2.6361604662,
0.9943978575,
-0.4107032486
],
[
-2.6499569479,
-1.9038763563,
-0.417521749
],
[
-1.0858477394,
-1.3667594963,
-1.1179508789
],
[
-0.1841699605,
-1.7994979967,
2.6015669679
],
[
-4.7538043134,
-0.5844111767,
1.5415566783
],
[
-3.8584582893,
-1.8753893319,
2.4684890407
],
[
-3.4476343424,
1.2057233076,
2.7790947004
],
[
-2.5685154559,
-0.0882188672,
3.7122772627
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10783943570991502888527277763574662514110924267109484389626245823932025651456366761909006163204953961682695656553738912730969227525355749188744752251946873 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.51918 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:55:31 | 1908333887241313589860723891703757241937806666227462609950917841048951638670282631469408081354082749962460089737865181249317888584044152368588767225947277 | PO_1908333887241313589860723 | {"dipole-moment": 0.8576, "electronic-spatial-extent": 1077.2265, "enthalpy": -422.483761, "heat-capacity": 33.673, "homo-energy": -0.24007, "homo-lumo-gap": 0.30921, "internal-energy-298K": -422.484705, "lumo-energy": 0.06914, "polarizability": 76.07, "zpve": 0.155742, "hash": "4345437047742983129256345321610420938564112509995233535189032930929155050278481235522779520337731431176941692527655400118589481449401098391943017773160563", "id": "MD_4345437047742983129256345"} | MD_4345437047742983129256345 | null | [
"dsC7O2H10nsd_3017"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10332653993459169085259866529622528201883290503862039846620833205657463515229788553543081590025449848423978113448035838468779665300502361178975640940316075 | CO_1033265399345916908525986 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.9374099602,
-3.356850743,
-0.0769645789
],
[
0.6424330035,
-2.1817136352,
-0.9643856115
],
[
-0.6842740928,
-1.9517667119,
-1.7328453141
],
[
-0.0545538237,
-0.5400679348,
-1.9267792071
],
[
1.1753574938,
-0.9222322325,
-2.7553662827
],
[
1.6407401198,
-2.0635280437,
-2.0029084437
],
[
0.4958700213,
-0.70218674,
-0.4572071448
],
[
1.7123660999,
0.0390179218,
0.0123936534
],
[
1.7121638602,
0.7978383117,
0.9523297208
],
[
0.1900507041,
-3.4352810442,
0.7170563913
],
[
0.9270560808,
-4.28316513,
-0.659523813
],
[
1.925062564,
-3.2560411897,
0.3831168131
],
[
-0.853084464,
-2.5650177439,
-2.6219429331
],
[
-1.5628931732,
-1.9441104056,
-1.086402341
],
[
-0.6291679238,
0.3342324605,
-2.227383542
],
[
0.9198456223,
-1.2202544761,
-3.7789329357
],
[
1.953391327,
-0.1526347225,
-2.7968724344
],
[
-0.3050761778,
-0.5842018393,
0.2745861621
],
[
2.6457680083,
-0.1659685616,
-0.5530953988
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5975627969610331186670762608434354256828484574134617349305912649067155351275774166716353977465843057086844894228188956526257508290975849700626644940966356 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.174258 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:55:23 | 1330041087193576215537672747452858027452380365784144965812794576082497963511783508980877244497291256286658896164383959131653264117218156336590258929641375 | PO_1330041087193576215537672 | {"dipole-moment": 2.8581, "electronic-spatial-extent": 1085.6824, "enthalpy": -422.544744, "heat-capacity": 31.442, "homo-energy": -0.2387, "homo-lumo-gap": 0.20899, "internal-energy-298K": -422.545689, "lumo-energy": -0.02971, "polarizability": 76.03, "zpve": 0.156685, "hash": "2510861293806914321823396505179300467708411809443658962414240687249159170530890186110217529494878398726806720120598622819200703684232460590743460059557233", "id": "MD_2510861293806914321823396"} | MD_2510861293806914321823396 | null | [
"dsC7O2H10nsd_1840"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10338732198045647742118191533979660770417695502941432717543764963819198756979204191715669983613536813127722349024803425581495090201539902441795440239630453 | CO_1033873219804564774211819 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.1113018321,
-3.0011226331,
-1.2399516797
],
[
-1.0610251051,
-2.4030943341,
-0.5095322497
],
[
-0.9234666829,
-2.218036294,
0.9001302731
],
[
-1.0176670463,
-1.0550434493,
0.0997635334
],
[
-2.0948851065,
0.03827903,
0.1981633245
],
[
-1.0068002446,
1.1232709635,
-0.1087508703
],
[
-1.1105019048,
1.8802422831,
-1.4317002667
],
[
0.0617603169,
0.0039370564,
-0.0711960544
],
[
1.2570556095,
-0.01389103,
-0.1517110084
],
[
1.0416954455,
-2.5239112185,
-0.9256324418
],
[
0.1751768461,
-4.0752405578,
-1.0368584134
],
[
-0.0070599504,
-2.8697297428,
-2.3207370005
],
[
-2.0503840493,
-2.7583346337,
-0.8056977661
],
[
-2.8993699061,
-0.033200722,
-0.5375581851
],
[
-2.5287420475,
0.1172813453,
1.1971945875
],
[
-0.8606249521,
1.8262585371,
0.7183591425
],
[
-1.2693763099,
1.193822642,
-2.2704579589
],
[
-1.9460497117,
2.5866942528,
-1.4132669138
],
[
-0.191460123,
2.440822925,
-1.6262041623
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8046751268071133856173270060102320857322443058763934782846796220766726592017184600391226755966111335247386130676095555389785792507044925431948923013188280 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.021901 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:54:24 | 469596933040857441591628065655896457010807892132139404815294649779784759843195794900901773608258334408361480533836489112312087122425656937846530947425642 | PO_4695969330408574415916280 | {"dipole-moment": 3.0627, "electronic-spatial-extent": 1212.6421, "enthalpy": -422.536345, "heat-capacity": 34.078, "homo-energy": -0.23944, "homo-lumo-gap": 0.20067999999999997, "internal-energy-298K": -422.537289, "lumo-energy": -0.03876, "polarizability": 77.36, "zpve": 0.154305, "hash": "5223240630418506384643556208766723424236176141461798550444882960529023961991867132163822941230513477659422142068547539807726823842959450181508245267736652", "id": "MD_5223240630418506384643556"} | MD_5223240630418506384643556 | null | [
"dsC7O2H10nsd_3688"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10359117158820337841630419523630604130751362453659655381054565222240605640075264472337403333793930728831069434583175348639758264267117181156796226334699922 | CO_1035911715882033784163041 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.2996667423,
0.0021992632,
-0.2298408052
],
[
-0.0502548707,
0.341725776,
-0.0101411088
],
[
-0.3237241976,
0.8178137343,
1.2969751522
],
[
0.0606369022,
2.3045461427,
1.4644104884
],
[
-1.214614295,
3.0962658276,
1.1205481919
],
[
-1.2468743127,
4.231166815,
0.7165310924
],
[
-2.3863227738,
2.1905496664,
1.3189893707
],
[
-2.4131017229,
1.4579094854,
2.6564281265
],
[
-1.8394723887,
0.7788871733,
1.4591518032
],
[
1.6431080264,
-0.7686225711,
0.4779543249
],
[
1.3699667609,
-0.3935222961,
-1.2456824381
],
[
1.9733757582,
0.86795021,
-0.1461867471
],
[
0.1804696046,
0.173084265,
2.0339298118
],
[
0.3706831443,
2.5408660353,
2.4886635726
],
[
0.8759760758,
2.6068256293,
0.8054791977
],
[
-3.3195341332,
2.4310841703,
0.8272761998
],
[
-1.7608708951,
1.7953797071,
3.4554134761
],
[
-3.3915180605,
1.1345616217,
2.9926227451
],
[
-2.3531674146,
-0.0668111154,
1.0189752158
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11343251010809798777440444304961156518654265006466330738243958944723030406609601237998030566790198635233079025845015052001973221115595057450205640330677964 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.479733 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:14 | 6770457333707037418820520625408518397997497921661562366322502994932469376690220596356908394737191576666486196881265618141962739228647109501166855011091694 | PO_6770457333707037418820520 | {"dipole-moment": 3.3869, "electronic-spatial-extent": 1197.2349, "enthalpy": -422.555342, "heat-capacity": 31.722, "homo-energy": -0.23471, "homo-lumo-gap": 0.22542, "internal-energy-298K": -422.556286, "lumo-energy": -0.00929, "polarizability": 76.08, "zpve": 0.156917, "hash": "9171005525215357331929729121594419128305890514112605352793987216796743011026992886613468084309068546065526631911015256328088412204054020828280994375133410", "id": "MD_9171005525215357331929729"} | MD_9171005525215357331929729 | null | [
"dsC7O2H10nsd_5652"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10366130108009079316740683168513729311434394645609752102717327303465028757064274539963535604398653071448008700774260404107878148019609330359968454718105479 | CO_1036613010800907931674068 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.4882209343,
0.0166473061,
-0.1026535441
],
[
0.0914919327,
-0.1325979069,
0.1031303324
],
[
-0.3966915445,
0.6113682719,
1.1703499806
],
[
-1.900668051,
0.424109217,
1.4847289151
],
[
-1.600850937,
0.9968123515,
2.8993806128
],
[
-0.4454857895,
-0.0141284468,
2.6119069982
],
[
-1.5557169677,
-0.9818025577,
2.0633516847
],
[
0.6587580488,
-0.3807197425,
3.5394871353
],
[
1.8344781973,
-0.3669506793,
3.2623777169
],
[
2.0584057625,
-0.2745763162,
0.7870533376
],
[
1.7550919356,
-0.6260072247,
-0.9444878716
],
[
1.7403929256,
1.0573819928,
-0.3571682424
],
[
-0.0356281769,
1.6496476433,
1.1343175167
],
[
-2.7357529667,
0.6826800999,
0.8341954485
],
[
-1.3205586888,
2.0518335653,
2.9659204914
],
[
-2.3012529367,
0.7135368829,
3.6871249862
],
[
-1.2176190431,
-1.7350254169,
1.3536954386
],
[
-2.2495214228,
-1.3852347729,
2.8048027155
],
[
0.3200682878,
-0.6901950668,
4.5556400678
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3439398366367183553832192972773513858802065454043885244241113642204585588223153183390252333836427314247195746123643593582070909177423543083232330002024473 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,497.862207 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:01 | 7785968714078446597747961684577024483728479127742543772408516903093255678073914506332746024829955383583648631601223155365179619910846281901320502138007130 | PO_7785968714078446597747961 | {"dipole-moment": 2.0011, "electronic-spatial-extent": 1123.6423, "enthalpy": -422.495441, "heat-capacity": 31.84, "homo-energy": -0.24841, "homo-lumo-gap": 0.21589999999999998, "internal-energy-298K": -422.496386, "lumo-energy": -0.03251, "polarizability": 77.63, "zpve": 0.156122, "hash": "7938769438700293786025212197522845642910479762256030486015911465811456144642980549503114295481707334064919468751823067730101092123255177844341737930077286", "id": "MD_7938769438700293786025212"} | MD_7938769438700293786025212 | null | [
"dsC7O2H10nsd_5519"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10367573425070628521506424752574216215646133304264986817025701564754373174033539740815953314515791569349562246589371357510778946984028704009227108610635781 | CO_1036757342507062852150642 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.3365223651,
3.1760318435,
-1.1792810863
],
[
-0.7067826015,
2.6888062653,
-0.3239219869
],
[
-0.4190981923,
1.4570091329,
0.2766935282
],
[
0.0955173305,
0.2763543021,
-0.590988004
],
[
0.9745394099,
0.8368824315,
-1.7149343277
],
[
1.5142677718,
2.1962677382,
-1.2083998276
],
[
2.0214011609,
2.0370509266,
0.2453108803
],
[
0.9420588037,
1.2469013697,
0.9941751298
],
[
0.9527066175,
-0.1252747351,
0.5128864918
],
[
-0.0822092128,
3.3169479002,
-2.1852904377
],
[
0.6534353035,
4.1602727007,
-0.8076763505
],
[
-1.2746940654,
1.1905081934,
0.8968015619
],
[
-0.5851567541,
-0.5216403863,
-0.8981187532
],
[
1.7799287915,
0.1246938775,
-1.9205676973
],
[
0.4000810093,
0.9753193965,
-2.6383453526
],
[
2.2930656293,
2.5922093184,
-1.8667334004
],
[
2.9628975985,
1.4808957266,
0.2945650919
],
[
2.183944424,
3.0203988925,
0.7018868867
],
[
1.0072040708,
1.3039983457,
2.0836422035
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11303309549910451996593532461074550890555410873144657021435663543276245232088225872663479735619195779493365605383137130840910562438933125771595013864670810 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.337962 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:01 | 13019271712928577643811762740804979829599671662251497114871586650658479592595361098545092348040593694587640073788227041769729434772796188901964380323463210 | PO_1301927171292857764381176 | {"dipole-moment": 1.4329, "electronic-spatial-extent": 868.0483, "enthalpy": -422.555386, "heat-capacity": 26.602, "homo-energy": -0.23917, "homo-lumo-gap": 0.31906, "internal-energy-298K": -422.55633, "lumo-energy": 0.07989, "polarizability": 72.48, "zpve": 0.161594, "hash": "2632888596908891804494340277042286721066846579448479040948701703558633052699118590637238340178744996500838064737684784862187068240029418028841241638459039", "id": "MD_2632888596908891804494340"} | MD_2632888596908891804494340 | null | [
"dsC7O2H10nsd_0222"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10390190649982933910018026948069733604980321332853716255265561810215418121467204025002781697997094132078755423574458058097453207647832247509486477441171830 | CO_1039019064998293391001802 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
3.4873666757,
-0.579705331,
-0.3000850332
],
[
2.562437824,
-0.4763098565,
0.8740155472
],
[
2.1179549591,
-1.4032148752,
1.9833119482
],
[
0.7287954431,
-1.1261254439,
1.8271424182
],
[
1.0663414361,
-0.027808286,
0.9068327594
],
[
0.2180000341,
-0.0344811037,
-0.3365747354
],
[
1.0849970647,
1.2336036497,
1.7658493511
],
[
2.083304925,
0.9781028871,
2.7598534613
],
[
2.8517003188,
-0.1092068064,
2.3003796717
],
[
3.0582388591,
-1.1896097567,
-1.1029005602
],
[
3.7212131213,
0.4080269551,
-0.7146819132
],
[
4.434860029,
-1.042159344,
-0.0055032625
],
[
2.413669963,
-2.4046842162,
2.2779053213
],
[
0.3033259335,
-0.9932622143,
-0.8543450353
],
[
-0.8343907951,
0.1184414229,
-0.0770060134
],
[
0.5234119877,
0.762879461,
-1.0217480037
],
[
1.3455989006,
2.1268186966,
1.1754497555
],
[
0.1246059961,
1.3967753278,
2.2645639984
],
[
3.8567254342,
-0.1384987462,
2.7057548846
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3591923695147403153320053210201059046332949538186085818009996906731734710670986767398355011069084406541816668545228122677969655473062395660279406934331994 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,498.251275 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:16:08 | 3306897586096440626556479504799684963485257527519601407479355828478165955544441551887133264141469654098952683710632034625425409127549839402343336413649273 | PO_3306897586096440626556479 | {"dipole-moment": 2.4792, "electronic-spatial-extent": 963.4084, "enthalpy": -422.511661, "heat-capacity": 31.735, "homo-energy": -0.21194, "homo-lumo-gap": 0.28793, "internal-energy-298K": -422.512606, "lumo-energy": 0.07599, "polarizability": 73.85, "zpve": 0.156134, "hash": "159522844320972887183452040549293313420605438598291167259788404622620739338367068983892077782582161966623041288388618499836821026216761205982181957000679", "id": "MD_1595228443209728871834520"} | MD_1595228443209728871834520 | null | [
"dsC7O2H10nsd_1736"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10395690508581027832934902087939498472913012615498401998021201105272665156304244340130559315010390700555216998018436678442073273925312599113767881551540505 | CO_1039569050858102783293490 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
C7H10O2 | C7H10O2 | A10B7C2 | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.1621021596,
-3.3296020251,
-1.4823722088
],
[
-1.233932132,
-1.8341953987,
-1.2743619405
],
[
-2.3089815495,
-1.2148512996,
-0.4460643192
],
[
-2.8070404732,
0.1650902133,
-0.8300870257
],
[
-1.7613435001,
0.9498156594,
-1.3800519194
],
[
-0.7311997986,
1.2249507869,
-0.4502265354
],
[
-0.1532665369,
0.0010080938,
0.2690414129
],
[
0.8167966694,
0.1223846013,
0.984910206
],
[
-0.8912144715,
-1.2771056704,
0.1139410607
],
[
-1.5246194261,
-3.8711302323,
-0.6025192851
],
[
-1.7760817154,
-3.6329484956,
-2.3374629072
],
[
-0.1345346693,
-3.6543535661,
-1.6755018679
],
[
-0.8928710941,
-1.2319780884,
-2.1104360351
],
[
-3.0436756002,
-1.8682364206,
0.0167318612
],
[
-3.5740859672,
0.1014473907,
-1.6086717756
],
[
-3.2515925883,
0.6710932645,
0.0436791097
],
[
0.0693059192,
1.7303511128,
-0.9967196288
],
[
-1.0804053021,
1.9153732947,
0.3371601347
],
[
-0.6527507647,
-2.0132515807,
0.8742113336
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10387351625477908618801582110163095839095664581065135913661537911451652809334463967437555539612205099587530932177783207322659575115866396989610880895976939 | 1 | Gaussian 09 | G4MP2 | null | []
| null | []
| null | null | null | -11,499.566619 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:18:38 | 12404524655929185635451918504606885434215329439045281794684117015839762128335507085320985765883225172742360752115117563854279396688709565280629912115304044 | PO_1240452465592918563545191 | {"dipole-moment": 2.9971, "electronic-spatial-extent": 1156.8286, "enthalpy": -422.559263, "heat-capacity": 31.463, "homo-energy": -0.23033, "homo-lumo-gap": 0.21551, "internal-energy-298K": -422.560207, "lumo-energy": -0.01482, "polarizability": 76.77, "zpve": 0.157618, "hash": "4979317753480793379399735046313980162486751665081085670541391684692751896216434066509378870860610970429721931092945702554862630493502792148358455984772837", "id": "MD_4979317753480793379399735"} | MD_4979317753480793379399735 | null | [
"dsC7O2H10nsd_3410"
]
| [
"DS_olmzgsz9hmxy_0"
]
| 2023-12-01T23:31:22 | 10401306072289177445623221504194399615545458508282380992592074588183761615254793704584401271170592322403176123167396188768868615455073229293608516645270105 | CO_1040130607228917744562322 | C7H10O2 | [
"Raghunathan Ramakrishnan",
"Pavlo Dral",
"Matthias Rupp",
"O. Anatole von Lilienfeld"
]
| 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory. | [
"C",
"H",
"O"
]
| 3 | 6,094 | 6,095 | 115,805 | 0 | 6,094 | 0 | 6,094 | 0 | 6,094 | -11,498.739799 | 0.860479 | 0 | 2023-12-01T18:31:30 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/sdata.2014.22', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.978904.v5', 'other': None} | 10.60732/64be4f16 | 5716745950708646995438736536333618889318911665758114324443243661792531948582356379275910349673479141975626713931756166404193678978723691898652741085504742 | DS_olmzgsz9hmxy_0 | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
End of preview. Expand
in Data Studio
Dataset
C7H10O2
Description
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/sdata.2014.22
Original data link
https://doi.org/10.6084/m9.figshare.c.978904.v5
License
CC0-1.0
Number of unique molecular configurations
6095
Number of atoms
115805
Elements included
C, H, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. C7H10O2. ColabFit, 2023. https://doi.org/10.60732/64be4f16
- Downloads last month
- 9