property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_6557686282589175521543258 | 6557686282589175521543258421257322383899499939818671881584546060480700994100655922023101554817172275465761741299472711246092855152612970232896221102022159 | 2025-04-16T16:28:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.497873 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5878153399455949548198737 | 5878153399455949548198737266470175784350692852576255892669970583849590712996294085754935151380224628062981724834402710371977065977416301910344268960261926 | 2068844709702653724357962239101849261787091696556362597484659493324213014370951300247610537580779939575974209964364940394248986836837809799843064702701976 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7716456148,
-3.243639169,
1.2388466234
],
[
-0.2909916074,
-3.276930334,
1.4736742566
],
[
0.7112860534,
-4.3676256257,
1.0825180043
],
[
1.7986553866,
-3.3445808776,
1.4915766322
],
[
1.628943259,
-3.225530105,
2.9343968386
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4971"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2200/MD_1306311875426653353482200.json | null | {"dipole-moment": 2.047, "electronic-spatial-extent": 1114.7022, "enthalpy": -422.482501, "heat-capacity": 32.438, "homo-energy": -0.22828, "homo-lumo-gap": 0.29948, "internal-energy-298K": -422.483445, "lumo-energy": 0.0712, "polarizability": 75.22, "zpve": 0.156149, "hash": "13063118754266533534822004616845221843132576216154549811073169509951733855907775305244080387633740565108864055750433717472769399573624757635390684619473874", "id": "MD_1306311875426653353482200"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6544978306639043726033572 | 6544978306639043726033572703683728907031829213964295442416337499994335912440417988026321906960449978720152210524674890349191246910066044336057128397233015 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.629994 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1054836360182774285525608 | 10548363601827742855256080053762329339111894762016621986662982529400618286228489839838214145958342300600849560091262890142648572039254970081452202752574988 | 10682455479910266813162664733389794646688724521689754927221511759673241127596318706740732449300190426096310120881766711146624748445418562719418869878753459 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7307881083,
-0.6329634721,
1.3111452632
],
[
1.5448415561,
-0.0913637982,
0.1643152016
],
[
1.5196117431,
1.4353561975,
-0.0780509749
],
[
2.8783887592,
1.6174009255,
-0.7933652676
],
[
2.8896025511,
0.7744621423,
-2.0905973283
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2192"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3171/MD_4812582640829942728193171.json | null | {"dipole-moment": 0.4755, "electronic-spatial-extent": 909.7461, "enthalpy": -422.565143, "heat-capacity": 28.505, "homo-energy": -0.24039, "homo-lumo-gap": 0.32439, "internal-energy-298K": -422.566087, "lumo-energy": 0.084, "polarizability": 72.95, "zpve": 0.15946, "hash": "4812582640829942728193171184225603306509636889905022060204116126406560569695651805723305419868154821664052149762609849284727859697552187428742308825534750", "id": "MD_4812582640829942728193171"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6544770924882974542218506 | 654477092488297454221850693647926025864889912809379784962864581595232971917069515611623081305482551570264138383650625376176956983301209840173470935543469 | 2025-04-16T17:47:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.390933 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2525715049416110277600130 | 2525715049416110277600130312426450154102543570353839472416729134489143055488419693043369747096325439620286600466014230407873774789650203234774463850414219 | 2645678217580037661233762675590012656683476842969418929781029164274074788443953065639441633363598535230237450398696894268423762286279379471732754403078625 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6030801473,
-0.1961614241,
0.4798143741
],
[
0.1969449924,
-0.1992259734,
0.6188836812
],
[
-0.2940534441,
0.7983292043,
1.4884396489
],
[
-0.1802391245,
2.1485018573,
0.9154970644
],
[
-0.0967161577,
3.2500666266,
0.4420289854
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4717"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9676/MD_1192850653554173921619676.json | null | {"dipole-moment": 1.7954, "electronic-spatial-extent": 1409.1736, "enthalpy": -422.47434, "heat-capacity": 36.217, "homo-energy": -0.25837, "homo-lumo-gap": 0.28865999999999997, "internal-energy-298K": -422.475284, "lumo-energy": 0.03029, "polarizability": 78.3, "zpve": 0.152983, "hash": "11928506535541739216196768580612529662846672985290888409037850747682951905269852931064658928425694316791661849331713660774864828049940045869898825524263791", "id": "MD_1192850653554173921619676"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6550570053215989697442305 | 6550570053215989697442305844773337219623219894818146825392390268915449319702176979536124608095760937532198572215299792116511431989779848560855947654135518 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.419732 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1012876667955347055089739 | 10128766679553470550897395048299057226003729726367632966688508015225854639825615108327987661678125766033776066905772271680502137635391733160938585504518379 | 5201604768954256835787160654594023220778316976529066166724170883447512598052159374055732057515261955012152955018847409081044647082442923936372499050809397 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5062522712,
0.9423063904,
0.2027817087
],
[
1.0701417341,
-0.5178279328,
0.0963878563
],
[
1.578546092,
-1.3070331651,
1.1926372691
],
[
2.7727402753,
-1.9731763774,
0.7923100461
],
[
4.0117895112,
-1.2031771971,
1.2488563163
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3628"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7092/MD_1142792906225121443507092.json | null | {"dipole-moment": 1.9954, "electronic-spatial-extent": 1099.4697, "enthalpy": -422.553074, "heat-capacity": 31.777, "homo-energy": -0.23983, "homo-lumo-gap": 0.21081, "internal-energy-298K": -422.554018, "lumo-energy": -0.02902, "polarizability": 74.79, "zpve": 0.156242, "hash": "11427929062251214435070926621718770960691821471322748039791924611555763136875111900637433265540905367702185815549899677592722138046335841910281041578958291", "id": "MD_1142792906225121443507092"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6549086609176732817022717 | 654908660917673281702271760713640165130616349406355559811542420277728931986311688575103149694692781792059234416399648121901388999368211097549658763221293 | 2025-04-16T18:52:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.085304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1822636869707457273941294 | 1822636869707457273941294893277608742727936353716434897566687920402629577695524589114789224548476000922809707551018574134404521896187206478947038575481555 | 11875791563687685257403633004132004975438719727563949022834136561736065115879116263744191589471221402349747031945503403318069776730577515830649817959448213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9762682901,
-0.3329832352,
1.4690255706
],
[
1.6380737408,
0.4782472656,
0.2098017673
],
[
1.8638239045,
-0.2983608157,
-1.0586107359
],
[
0.8699517093,
-1.21753152,
-1.6717332812
],
[
1.3082211922,
-0.0002606801,
-2.4862031238
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5068"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6205/MD_1305309411443994576346205.json | null | {"dipole-moment": 4.5174, "electronic-spatial-extent": 1212.2043, "enthalpy": -422.539094, "heat-capacity": 34.146, "homo-energy": -0.23583, "homo-lumo-gap": 0.22283, "internal-energy-298K": -422.540038, "lumo-energy": -0.013, "polarizability": 76.87, "zpve": 0.15527, "hash": "13053094114439945763462059689758525689618772062322928057455681164475586382774941962782054318924305121706374761778044726539725258731828124108977475899118654", "id": "MD_1305309411443994576346205"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203760948211525132993059 | 1203760948211525132993059735376029529341911915549423250363322543645342618157538503043212712034461540950268169784227470390483588088180841217833397915204348 | 2025-04-16T16:51:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.606247 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9323205273938736478234429 | 9323205273938736478234429469297018762348668775185687919192057559023702146553324443740548158974683563571345683014143329609267011286241781444324037338021735 | 2963074787477763639885483985600891744637585198382510470941575996547245384803024481677935585423385125736798796894967613401504132405648952267649450623572960 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7221532908,
-0.2778817065,
-0.9772339793
],
[
0.9196995031,
0.3855960611,
0.3777839028
],
[
1.874073762,
1.6213597159,
0.4685436319
],
[
2.6899622742,
0.9202535946,
1.5734310821
],
[
3.8172745187,
0.1837307871,
1.0756120243
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4265"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9461/MD_1348427808577365296049461.json | null | {"dipole-moment": 1.1064, "electronic-spatial-extent": 1089.4624, "enthalpy": -422.522623, "heat-capacity": 31.887, "homo-energy": -0.25198, "homo-lumo-gap": 0.21592999999999998, "internal-energy-298K": -422.523567, "lumo-energy": -0.03605, "polarizability": 75.9, "zpve": 0.155937, "hash": "1348427808577365296049461646117922279622567122030955964013304254530869839804382957483202957553263790437664289436574365778210753689459427854287742569261473", "id": "MD_1348427808577365296049461"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1204564208664932162449257 | 12045642086649321624492574586244227830449460224169973184189174372483998589889827675149004808320971590491888603270500010823556469281898506073460366220188761 | 2025-04-16T20:38:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.306432 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8110926302514096218253572 | 8110926302514096218253572955796651148341648129424098323731541169388680076438626686238192392580504267931213282206007760644111711463714958208846359009369963 | 9181376346686590593315510023398486409612786269316374591796901114524320672682045478242079110852674327237801631313883243769777892423034831480873906117102079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3780601015,
-0.111223154,
0.3463371648
],
[
-0.87703656,
0.3953438128,
0.7227928671
],
[
-2.158897087,
0.0518595148,
-0.1181182822
],
[
-2.4745958063,
1.5565653572,
-0.185209012
],
[
-1.3755910357,
2.3029475408,
-0.8738691097
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3940"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8075/MD_5393872221354257838788075.json | null | {"dipole-moment": 1.1638, "electronic-spatial-extent": 1041.2289, "enthalpy": -422.514509, "heat-capacity": 30.57, "homo-energy": -0.24047, "homo-lumo-gap": 0.30696999999999997, "internal-energy-298K": -422.515453, "lumo-energy": 0.0665, "polarizability": 73.97, "zpve": 0.158509, "hash": "5393872221354257838788075696987722904131055538676177290331889221217245099607686303039356934581420207707821775247943913171822006979063855373986137227942326", "id": "MD_5393872221354257838788075"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203217332273798785645204 | 12032173322737987856452040882346376237255673444946703570529443264996139208238246754641790983507871993308540738856744814772972610241523715153269374750389572 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.280981 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1295734183265981735049867 | 12957341832659817350498676896205002422574802581245983731444697159997189932818767696483807232617724581484715305867807796183041781984541877237158353694985912 | 8476068307387262459695513277672167541019544999322965761992177460052486308243789087777383874579962210074113674623280111439589823993917502571495375605151765 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4156833624,
0.8056518188,
0.3194215094
],
[
0.0701349919,
0.1561926803,
0.2989350107
],
[
-0.1964054784,
-1.138452825,
0.0814276745
],
[
-1.6492164647,
-1.399939799,
0.1616723234
],
[
-2.3640468585,
-2.6313680185,
-0.171100981
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3594"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0945/MD_7168051994517026434940945.json | null | {"dipole-moment": 2.3808, "electronic-spatial-extent": 1202.758, "enthalpy": -422.548141, "heat-capacity": 33.023, "homo-energy": -0.24289, "homo-lumo-gap": 0.24672, "internal-energy-298K": -422.549085, "lumo-energy": 0.00383, "polarizability": 79.0, "zpve": 0.156334, "hash": "7168051994517026434940945338867037560363105431313717634984861558464959468481117697467494607761719313266430985129884239101392802473937947519200360074364412", "id": "MD_7168051994517026434940945"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203250865969449822576915 | 1203250865969449822576915246060540506685640652028574191577269899290400326227692884315248881764937175912523404529459957962449853949112184380288651151515397 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.602094 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8573969530328681742148417 | 857396953032868174214841738663826471489557526429510291386641428620916790835935108492548993159511930837064512569212799870522343736883313889461027195713480 | 12485101104380059194954407342040567926432359039602397910922938293998847161155642413785550936285670029875019122192083815099422100707894729280301110188539943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8993830662,
1.0277624725,
-1.3516861131
],
[
-2.3603263772,
0.7739611669,
0.0681984453
],
[
-3.2249234748,
1.5033002418,
1.0995005621
],
[
-2.2969606081,
-0.7557181009,
0.3322911399
],
[
-0.9971259315,
-1.2230485147,
-0.3009513732
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1497"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3804/MD_4579026090797005851303804.json | null | {"dipole-moment": 4.6677, "electronic-spatial-extent": 1176.2277, "enthalpy": -422.595697, "heat-capacity": 34.253, "homo-energy": -0.23017, "homo-lumo-gap": 0.14452, "internal-energy-298K": -422.596641, "lumo-energy": -0.08565, "polarizability": 75.8, "zpve": 0.154803, "hash": "4579026090797005851303804044234938323922537756240665838779626628579521322453465564765280382757486016764688119843875020075718120754783948232036772461541895", "id": "MD_4579026090797005851303804"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203424443420171299114059 | 12034244434201712991140594422814575048006399058622191302915315377129958668390790441792068380236205277438349699228176374741951224008432304321656916974818648 | 2025-04-16T18:43:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.866696 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3260078233780666440490985 | 3260078233780666440490985959490903730887664641282727341457233313757282607720605147783260717358714464747909873624810269457996817996951594413203331325512509 | 6606083762473211568428942958145817073577991671668620272571944974017435576625722066459057803940535787045396200283689775917135146535001623150921538465234748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3386585752,
-0.1308075329,
0.3073502103
],
[
-0.7947649842,
0.5675815301,
0.7611337118
],
[
-2.1295139386,
-0.1255018955,
0.5688664642
],
[
-3.2560579569,
0.8051600894,
1.0422229201
],
[
-2.7726558251,
1.8729303181,
0.0325447239
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3209"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4293/MD_1238030463189729557284293.json | null | {"dipole-moment": 2.1106, "electronic-spatial-extent": 1115.5524, "enthalpy": -422.496676, "heat-capacity": 33.689, "homo-energy": -0.21564, "homo-lumo-gap": 0.27806, "internal-energy-298K": -422.49762, "lumo-energy": 0.06242, "polarizability": 76.34, "zpve": 0.155787, "hash": "12380304631897295572842930665990650615721782701364799567840719399226972618307835200360661460355165716472407989329453006907690258936503254440953245892515401", "id": "MD_1238030463189729557284293"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1204255100098663740849964 | 12042551000986637408499641984030500943327982337868365028264590469624957608778483428657445428829100559929503832134116375287569345261814405451242489499315385 | 2025-04-16T20:47:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.5466 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9524211565337408229239389 | 9524211565337408229239389808181484038501944101211295886955842916845153287874331975010855084289474288512118624318838594678098486885388368686330517316198268 | 387951262054365951886651378130403445351613746791963563133604325712783508826016384493719980809096765391643367462001791568522832411365152581338647793205170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7225809915,
0.1219137185,
4.1504642686
],
[
3.2467550147,
0.2137697906,
2.7285081925
],
[
2.8404684292,
-0.9549555554,
2.0291094236
],
[
3.2769548735,
-1.0104875032,
0.692286697
],
[
3.0627837385,
-2.4389882534,
0.1889402534
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5916"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3289/MD_1085364744630170911323289.json | null | {"dipole-moment": 2.2012, "electronic-spatial-extent": 1354.3684, "enthalpy": -422.514892, "heat-capacity": 37.29, "homo-energy": -0.2489, "homo-lumo-gap": 0.18656, "internal-energy-298K": -422.515836, "lumo-energy": -0.06234, "polarizability": 78.91, "zpve": 0.15232, "hash": "10853647446301709113232898683037720797007121952057640186654108704477883885785039143846331277594705835760237391728705251571522366727185331033560696289057164", "id": "MD_1085364744630170911323289"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1204293471183985021975287 | 12042934711839850219752875948805931692170524649828528299063089470465054925863941847824316090505161930136130909324525077168245032462987412927236411916575478 | 2025-04-16T15:45:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.116924 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1038378000390656362918809 | 10383780003906563629188090533158924865353660876421995082735354193931903520578204069023892292755813188371305351712225459884816323433482143372618849968773188 | 6683357316444152801440643564063957175265363730033629819379801194932306540426520703531217857885464901156784035594678736894294599221070521509565455941862286 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7943594829,
0.0342784715,
-1.2045854602
],
[
-2.0438359983,
-0.0365143309,
-0.0079928411
],
[
-0.8921851868,
-1.1062614485,
-0.0077476896
],
[
0.0957451224,
0.0378670183,
0.2657825275
],
[
1.2433812483,
0.076318183,
0.6025712485
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1610"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3311/MD_1170583260765673245723311.json | null | {"dipole-moment": 3.0235, "electronic-spatial-extent": 1262.7424, "enthalpy": -422.54072, "heat-capacity": 33.981, "homo-energy": -0.24028, "homo-lumo-gap": 0.21975, "internal-energy-298K": -422.541664, "lumo-energy": -0.02053, "polarizability": 75.83, "zpve": 0.154711, "hash": "1170583260765673245723311209872335321022912193872711066098024814780020723515428290233635456416265212864126799080649707729193759347442932763370681147623306", "id": "MD_1170583260765673245723311"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6564894761857386132274986 | 6564894761857386132274986957130030070814274912987155220421646698687186930297468906464181550286108342593476553103935181551026656465078466483916432410797360 | 2025-04-16T18:57:04 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.649314 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6732919285221885859056891 | 6732919285221885859056891517429917848611043391112741055093710590635878089367015992323334795289895396874432221885784317088006218349989239382365655606911030 | 5592997346119875256512907895122981019257865139106527860813670784355893959649045371222988945329490331045475292425869415743653848715779301054544634665282501 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.552923819,
1.5253171074,
2.3084975894
],
[
-3.1232056905,
2.7360821428,
1.4733859683
],
[
-1.6402814556,
2.7554479878,
1.1747205782
],
[
-1.0868076901,
3.432739098,
-0.0246600238
],
[
-1.0994030662,
1.9064491853,
0.0153489059
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5714"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4100/MD_9751243660223746709924100.json | null | {"dipole-moment": 1.8746, "electronic-spatial-extent": 1438.1361, "enthalpy": -422.55768, "heat-capacity": 34.338, "homo-energy": -0.24737, "homo-lumo-gap": 0.15717, "internal-energy-298K": -422.558624, "lumo-energy": -0.0902, "polarizability": 78.83, "zpve": 0.154482, "hash": "9751243660223746709924100083565651896088911321811173664919589482489792286623704123411032801451493467462431807323555349486550691914475336126866148201213962", "id": "MD_9751243660223746709924100"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6571841066784086898472337 | 6571841066784086898472337570398466434011303569820332950534214402846210964896463525745363077872436779674865833382461094423521924592297606114859570472298220 | 2025-04-16T17:09:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.937301 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1242110076238847898548809 | 12421100762388478985488091267541127814469395151177707435312264800819796273459144032717638783439274717325326653920659232490119755714135976265752153577218294 | 4262760259076674278005778584007939092705087782211067372803344950333138596616021698147302705295617483092283492903648252498199594317910701287084296584191669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4561406855,
-2.52907784,
0.5049173556
],
[
3.1315326646,
-1.2002286235,
0.8585206144
],
[
4.6482199868,
-1.2889226235,
0.6402562136
],
[
2.8444023077,
-0.8391408672,
2.2129034387
],
[
2.535738225,
-0.0207479117,
0.0164915838
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1211"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8387/MD_6181536043679871254338387.json | null | {"dipole-moment": 2.9227, "electronic-spatial-extent": 1210.6617, "enthalpy": -422.530679, "heat-capacity": 39.008, "homo-energy": -0.24696, "homo-lumo-gap": 0.21934, "internal-energy-298K": -422.531623, "lumo-energy": -0.02762, "polarizability": 78.1, "zpve": 0.151398, "hash": "618153604367987125433838710930146938282112016984938954852798999504026298805765915980519748733106044566694059294401410392245146827114530165347997880235506", "id": "MD_6181536043679871254338387"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6573121054033359070339688 | 657312105403335907033968840463567561936756918548797564603191027403194187504216588562342318101056524641704077405933726270475455549114873393871859717092687 | 2025-04-16T18:39:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.736163 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264440024972760304871228 | 12644400249727603048712289711183947821880424839443554579055666387063711046655129595235967921441037435044771277453871165864310950628012174885390527019501017 | 467855914643975179356824641186647366144752348072673968637513114570247909634309130754245187496939471000914115859604668098629358816861089261033365694008382 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.9881848835,
-4.2926187641,
2.0715962014
],
[
3.4255688582,
-3.2967573469,
1.1170021015
],
[
2.004153474,
-3.2295158519,
0.9375858276
],
[
2.2339695307,
-1.9570902139,
0.2407990353
],
[
1.0468557222,
-1.0456309634,
0.3384154288
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5209"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8209/MD_7113411545948790239738209.json | null | {"dipole-moment": 2.3953, "electronic-spatial-extent": 1135.3649, "enthalpy": -422.491756, "heat-capacity": 32.53, "homo-energy": -0.23071, "homo-lumo-gap": 0.29822, "internal-energy-298K": -422.4927, "lumo-energy": 0.06751, "polarizability": 75.11, "zpve": 0.155954, "hash": "7113411545948790239738209816711189108168268240272607424389286350721382310540378005600517757542559277768606630429501286718893003640925585550212814935818042", "id": "MD_7113411545948790239738209"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6800675664494376578312385 | 6800675664494376578312385685794985053472797570696269229166843848887586025924213577447959603757321797130078548605528694090461759946309143124589504246673329 | 2025-04-16T17:10:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.540632 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8652123474592286151001571 | 8652123474592286151001571863231307451649178897520357272390030591900974298387612005465942106724766140609105593061796177641976912607127973582870231337617141 | 3744045829517335328557525802979068570185017315405278429604590729250485766770665032222938049245629942021733343826377999203018448970513974156005962832143761 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.306864159,
-0.0321099893,
0.0368604127
],
[
-0.8112929663,
0.4704450036,
0.7439003844
],
[
-2.099868877,
0.1153498923,
0.0130662346
],
[
-3.2092717311,
1.0324555239,
0.6010298154
],
[
-2.4099139525,
2.1165505342,
1.3612914615
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2898"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1209/MD_1248509460516362196351209.json | null | {"dipole-moment": 2.4598, "electronic-spatial-extent": 911.0503, "enthalpy": -422.562158, "heat-capacity": 28.131, "homo-energy": -0.23314, "homo-lumo-gap": 0.30047, "internal-energy-298K": -422.563102, "lumo-energy": 0.06733, "polarizability": 72.62, "zpve": 0.160595, "hash": "12485094605163621963512092193972618290699818893531921927947131105711407460612691455915945578338263269514838193433717317900016768582112530996686565779897188", "id": "MD_1248509460516362196351209"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1204704169985438976390817 | 12047041699854389763908176704578847146532234803879296582350130450938385597750945810453784394695594173182088518638238145020622143608176808911128212117454506 | 2025-04-16T20:34:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.036205 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1032192923516064619173500 | 10321929235160646191735005512355805036536447289895369479884014900204796649021613533332689960657113819324403800466719721567507890677889742474825113835797308 | 908771803571630584488401132057879671471479518695655694808044696611876366509873133100756004049752844440313629516823361856709768684478655019827331037600992 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0166721985,
-0.3501916271,
0.2641584852
],
[
1.4426942445,
0.0729638737,
0.0133731268
],
[
1.7176385536,
1.3110107545,
0.7932725083
],
[
2.5204605969,
0.5506259576,
1.7603691895
],
[
2.7215323946,
-0.4723987386,
0.6553744268
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2318"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6220/MD_6498413099155874968006220.json | null | {"dipole-moment": 0.9856, "electronic-spatial-extent": 911.6316, "enthalpy": -422.46888, "heat-capacity": 29.942, "homo-energy": -0.23345, "homo-lumo-gap": 0.28697, "internal-energy-298K": -422.469825, "lumo-energy": 0.05352, "polarizability": 74.27, "zpve": 0.157661, "hash": "6498413099155874968006220747551836515932339736646176234202549523478395471794339643558882119881191326450393654173296980610876835157068920788307176171708320", "id": "MD_6498413099155874968006220"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1205336865121277674307329 | 12053368651212776743073291878710195341419503481705075247815420119938556533676544630186046522886293695416062011314962568478627179548301740184289144674790596 | 2025-04-16T16:08:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.287067 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9518144973636600344888531 | 951814497363660034488853144726522803031752469874701336751415156177449116639314911239816329094761988243512890535922347907263954019856282483914903375883380 | 5712076530607257815707504129344982813075067966090514388163680585069777433617256607395767644971731010873593915363659222663959412436767450500694907002244534 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0072403559,
0.1670674135,
0.0066564312
],
[
1.477530711,
0.013386122,
0.0985854023
],
[
2.3461612251,
-1.2913991817,
0.2876000092
],
[
3.2751753838,
-0.1045833625,
-0.0438490171
],
[
4.6249757846,
0.5164722988,
-0.2422645953
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2120"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5527/MD_9137757921239808255825527.json | null | {"dipole-moment": 1.886, "electronic-spatial-extent": 1014.0106, "enthalpy": -422.477161, "heat-capacity": 30.617, "homo-energy": -0.23104, "homo-lumo-gap": 0.31288, "internal-energy-298K": -422.478105, "lumo-energy": 0.08184, "polarizability": 76.05, "zpve": 0.156969, "hash": "9137757921239808255825527154712829760269363963074468391410725428318059783630651330887331047014649929599435023591957189080811500268544440339610135112313109", "id": "MD_9137757921239808255825527"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1205931097739969169905970 | 12059310977399691699059706012114328367063833007668843555580792166810417906315401392787791750545594561352755633129161070171216169846549359694562000531520681 | 2025-04-16T15:45:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.936466 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4312818455103376905548209 | 4312818455103376905548209812410220344773863969572936010280294390093643170250076356268352513985410247947927449045191048999115575080453828510536882480975529 | 1113396933959396679866951010201645227188703835044101373523459671822362868271329275091050382823375066639986975928757141899182489182165228401224324908972778 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5418247355,
3.2269072587,
-0.3360370161
],
[
0.0099044388,
2.6557651675,
-1.4969398209
],
[
-1.0814470496,
3.4409366848,
-2.1701372587
],
[
-1.4121291856,
2.1226166291,
-1.5211623179
],
[
-1.6830257694,
1.095288626,
-2.4447574851
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3651"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1866/MD_6674899319715134058221866.json | null | {"dipole-moment": 1.8314, "electronic-spatial-extent": 1501.664, "enthalpy": -422.49471, "heat-capacity": 37.521, "homo-energy": -0.24298, "homo-lumo-gap": 0.28404, "internal-energy-298K": -422.495654, "lumo-energy": 0.04106, "polarizability": 77.89, "zpve": 0.153336, "hash": "6674899319715134058221866430624541406887934521638627682727234548805636694070033910623780560657079077917656392568225515007987424556042978402750068542518895", "id": "MD_6674899319715134058221866"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1205902314811831483811053 | 12059023148118314838110531840819975153160281235585648450354870463908188680234159957836415430362050218192207012758455062963621047724316269613982774921087827 | 2025-04-16T18:12:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.935732 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6923258962513805727364920 | 6923258962513805727364920833822738475901018008715731188355090040725116021024538590045817951068343375064499649408924430257621595988647011961487238247687300 | 2436991046633475493928355362802258505446502011366400658459396150310036199544921289863564643189709616642934925144871857864950382099432031404041483658561671 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9470702403,
0.0197444109,
0.694626586
],
[
-1.7821404531,
-0.6415028942,
0.3555541761
],
[
-0.4197080779,
0.020187754,
0.3931636628
],
[
-0.9359909669,
-0.506812082,
-0.9171322598
],
[
-1.0084164329,
0.3310988691,
-2.0097839763
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1871"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6406/MD_1946085303240618447006406.json | null | {"dipole-moment": 1.311, "electronic-spatial-extent": 1096.0852, "enthalpy": -422.498836, "heat-capacity": 34.252, "homo-energy": -0.22555, "homo-lumo-gap": 0.29227000000000003, "internal-energy-298K": -422.49978, "lumo-energy": 0.06672, "polarizability": 76.43, "zpve": 0.155451, "hash": "1946085303240618447006406342103845041275772059087114907740884778953285822182311667140802529499672769731341473902238480953357663544648731321917631357074929", "id": "MD_1946085303240618447006406"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1206189400965767704871844 | 1206189400965767704871844729846118337837429313590392186977383763154625092812017284294224336037193464722712560368172597226616627088773947776164796611516293 | 2025-04-16T16:09:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.383985 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1966618196851606135880680 | 19666181968516061358806804118052813406078171977097980287185856690869502467894919366362462536996190284718076185865691075551744704315983320775967637121059 | 9078557697375178288798664809079371386449303675263513648702725303908606349844084617877257688517059710525685127726636071965569769161246964765703903729675605 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9569944948,
-1.1513860963,
1.5878669629
],
[
-1.7611327296,
-1.3297529014,
0.8957341169
],
[
-1.5264501454,
-2.5925945042,
0.0852601098
],
[
-1.7310096245,
-1.2507169045,
-0.5966109664
],
[
-0.6087161502,
-0.5317166566,
-1.03312808
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2022"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1955/MD_4318459666008758373561955.json | null | {"dipole-moment": 2.1811, "electronic-spatial-extent": 1106.6361, "enthalpy": -422.516788, "heat-capacity": 32.274, "homo-energy": -0.21917, "homo-lumo-gap": 0.29451, "internal-energy-298K": -422.517733, "lumo-energy": 0.07534, "polarizability": 74.89, "zpve": 0.156525, "hash": "4318459666008758373561955288841520588466472481490053015571747065296553018493732088237494615052505988715002934773628283945870936344592991292111145296332400", "id": "MD_4318459666008758373561955"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1206141150235284063606978 | 12061411502352840636069783821171591918118295361084881817154999628812332954921815951245058977613393654160531106273937745237859247328887225985317781060297169 | 2025-04-16T17:38:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.594691 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3517868262791277884186795 | 3517868262791277884186795386537589631485897197008015407186127556715516787583740966384131067747813044873382838026152368484902684197156287485027093846842445 | 11265323432127023423581496561676007178397682675485732728842102727655620084605836455714462257123385382817686581421940529995969636767024776287143083712986178 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4030164804,
2.4043635532,
-2.396259813
],
[
0.3545656632,
2.9585329356,
-1.1354124881
],
[
1.5107262182,
3.1192786491,
-0.0913856329
],
[
0.253458192,
3.8370702301,
0.5057471332
],
[
0.1529047356,
4.5776522518,
1.663595535
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1773"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3599/MD_1602555895251504734813599.json | null | {"dipole-moment": 2.4522, "electronic-spatial-extent": 1037.0064, "enthalpy": -422.486591, "heat-capacity": 34.025, "homo-energy": -0.24554, "homo-lumo-gap": 0.31373, "internal-energy-298K": -422.487535, "lumo-energy": 0.06819, "polarizability": 76.29, "zpve": 0.155507, "hash": "1602555895251504734813599010172182956694771519238023487780438097327232935538202801010908731439257359756383543264643720453055803907511620742307042155246068", "id": "MD_1602555895251504734813599"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1206017532484655560701071 | 12060175324846555607010713345270710071589977405366278712026654212503518249893825238085662256636855748169538511511787425729285057208245730502180966407726066 | 2025-04-16T17:55:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.575971 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1058814205799892717791170 | 10588142057998927177911701828379955938426080455011099469039240336054210593729990226740801908571499172761446771654604119262716782866363393922706830394499792 | 11640990464030691649941138878248330768595812301589935881904141379898581062822332023588541635041397989016650357287109184553197892597853747625050998495817533 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5805940185,
2.6131209349,
2.541356404
],
[
-1.6019741754,
2.5214260172,
1.452924152
],
[
-2.7661232368,
3.1664442006,
1.3562576414
],
[
-3.5151423509,
2.85938937,
0.0843611639
],
[
-2.7297487198,
1.6603690952,
-0.5028945896
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2585"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2995/MD_7207366403228149289112995.json | null | {"dipole-moment": 2.0048, "electronic-spatial-extent": 1249.9825, "enthalpy": -422.593477, "heat-capacity": 32.379, "homo-energy": -0.24205, "homo-lumo-gap": 0.24933, "internal-energy-298K": -422.594421, "lumo-energy": 0.00728, "polarizability": 79.07, "zpve": 0.156704, "hash": "7207366403228149289112995126560029233945260277164794628088805936512941292034537487180103659485796998214850812261215616851127463842072350903285397854360241", "id": "MD_7207366403228149289112995"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1206077379668955238438475 | 12060773796689552384384753773956703875170209585271629600609304409688935371314835540533324834784757704037025617932727721827002405260100083100770182791004872 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.43643 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1285220985118805915812330 | 12852209851188059158123301413909834961409770659271906216733110751047497942533101188143509869746746354490422892066382049978753316315760294926158587372291808 | 8329436868819814548741179407182869189416975282969771455886228039279609792608804461438996420631849146985437482536119509489255132689384106703563470209715923 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5028804055,
-0.0001361048,
-0.1794774145
],
[
0.102169956,
-0.1027046988,
-0.074299025
],
[
-0.3995942446,
0.4547512805,
1.095136961
],
[
-1.9164281496,
0.3847649417,
1.3848543624
],
[
-1.4935669179,
0.7627141535,
2.8557618191
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5528"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5570/MD_5806843491131845214185570.json | null | {"dipole-moment": 2.5192, "electronic-spatial-extent": 1016.4993, "enthalpy": -422.482156, "heat-capacity": 29.605, "homo-energy": -0.23009, "homo-lumo-gap": 0.31491, "internal-energy-298K": -422.4831, "lumo-energy": 0.08482, "polarizability": 74.47, "zpve": 0.157717, "hash": "5806843491131845214185570643992015501690832984984263353666934255339130099568841092142611069845093351258201990626633596992527212401459789583146778813489649", "id": "MD_5806843491131845214185570"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203099396295384655756602 | 1203099396295384655756602507417329534224262505052317518588439623095249793759666370648653483255578168453583330354286021243543329979437922008426621697996938 | 2025-04-16T16:51:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.537321 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7269825504491292889248905 | 7269825504491292889248905094224878291727491487603046079453162225692233323855411040185169455997251345438723408099726257907963286946457534658363344612038588 | 4760467164903366423915022398124865399930389845343080609597203230981959855029145440742457201795635482196034638162749050466505116985023562106784740668030098 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.4925143728,
3.0582657111,
-1.6473224042
],
[
4.0837668088,
3.6167648458,
-1.5757105029
],
[
3.8297202876,
4.6540895185,
-1.0084135176
],
[
2.9886342789,
2.7818230841,
-2.2426969722
],
[
1.7048963547,
3.5345867292,
-2.4184008278
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1155"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1397/MD_1031689162925755790131397.json | null | {"dipole-moment": 3.6971, "electronic-spatial-extent": 1348.8724, "enthalpy": -422.518219, "heat-capacity": 33.023, "homo-energy": -0.22888, "homo-lumo-gap": 0.21283, "internal-energy-298K": -422.519163, "lumo-energy": -0.01605, "polarizability": 75.64, "zpve": 0.154593, "hash": "10316891629257557901313970503350616127731479170372533120706277746989347774208572148544549156340062274591185303253721653754646184142378473862014110316231345", "id": "MD_1031689162925755790131397"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203008479407807912741971 | 12030084794078079127419713934051864497341090358382023801153290060500405615261760464491475953756967060558036041294956289751689273720520257499548019416015221 | 2025-04-16T16:26:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.313299 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1238451118081359221087928 | 12384511180813592210879285746671700161479963993302197308830152586985682087120246449127499520724834982130487240015667634172732285096511780487903364128956297 | 8497983181739891677942953390594806581181230892082387128799505815850297033199559533399688892370361340747354023260355137200026802727478989009804761331662344 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6863200181,
0.7207031063,
4.771105429
],
[
1.8287574531,
0.4095726076,
3.3240476295
],
[
2.8968250276,
0.211030982,
2.4988651102
],
[
4.3528988312,
0.2575011421,
2.846703875
],
[
2.3404144303,
-0.0618569882,
1.1993332666
],
[
0.... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0036"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2214/MD_5245393563626780302732214.json | null | {"dipole-moment": 2.019, "electronic-spatial-extent": 1398.5359, "enthalpy": -422.582451, "heat-capacity": 34.805, "homo-energy": -0.20811, "homo-lumo-gap": 0.22508, "internal-energy-298K": -422.583395, "lumo-energy": 0.01697, "polarizability": 80.98, "zpve": 0.15555, "hash": "5245393563626780302732214148042789480725090093711955675014210493854761769464023886839939599239828160252654270905635140944105758537081298903500033724298856", "id": "MD_5245393563626780302732214"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203968862609982521478453 | 12039688626099825214784535622964397157974084310765644002257714653985137257496824198272265244079898820726118071325561719673471477560677541550175728723865614 | 2025-04-16T19:49:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.71063 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9014370733890185334459099 | 901437073389018533445909927713883621291603800552037251085471392513034237329949842066196547308266738645971641034554471844422646934254646428652187283865602 | 166683198955501375378563536705584405278529084355141617619194964263043962420160296840729639695935504724527413416807250389981289479194562083967361461705871 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7819807789,
-1.2192378641,
0.1550434642
],
[
-0.7175399628,
-0.5677835627,
-1.2119171594
],
[
0.2183850221,
-0.8187963031,
-2.3718947212
],
[
1.0352081782,
0.3528084012,
-2.5814583963
],
[
1.5013916704,
0.9905861984,
-1.4018332684
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0285"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9822/MD_8322036769316735686889822.json | null | {"dipole-moment": 2.7025, "electronic-spatial-extent": 908.1312, "enthalpy": -422.531725, "heat-capacity": 28.042, "homo-energy": -0.25273, "homo-lumo-gap": 0.3365, "internal-energy-298K": -422.532669, "lumo-energy": 0.08377, "polarizability": 73.66, "zpve": 0.160651, "hash": "832203676931673568688982295581660188030033148751247194774448516807252616921375151887617469084911191980542654353929563547735829908530608334966802138246073", "id": "MD_8322036769316735686889822"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1203995622248094946436673 | 12039956222480949464366735093470785582108073027869613563388066457716438217708970923065301267381619233757781422430661457424616495611025956757581579604158845 | 2025-04-16T21:43:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.884393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6321011554375696811919111 | 6321011554375696811919111756094465195149489249707077872341392130605637509083705914656327658358229568562980173788557771223452438688964296679930864666227493 | 2722339436981564231641412420115061014252595006526942993675320961012591648720075341623436125621547545161535942391228015392096855906765498200559739751967314 | [
[
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
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4101"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8574/MD_1021364834121876926478574.json | null | {"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"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1204621227202834705375906 | 1204621227202834705375906476604186873234098012279901065347065212919990055877013447528281192659116623194760916339065612415104935234174833322499444823163502 | 2025-04-16T17:45:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.110366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9183121944713768558922213 | 9183121944713768558922213061056957252219049929034581863866865796897355614245738259257043702752143744120833965993074203269959645540623550154464836890929148 | 8668252257007586883312868750748199152892647766379843437199506552064467575987962099889368798067454570730404002440774632193973525118567784746616550402098106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0723357336,
-0.1531609038,
0.0513179039
],
[
1.5599785617,
0.0576686562,
0.1071218417
],
[
2.0654772437,
-0.3680461035,
1.352873721
],
[
3.4882287247,
-0.4588854647,
1.4378146426
],
[
4.1386631697,
0.2333107064,
0.2446920925
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2448"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6037/MD_9827640927344599997006037.json | null | {"dipole-moment": 1.1865, "electronic-spatial-extent": 934.3823, "enthalpy": -422.545095, "heat-capacity": 29.273, "homo-energy": -0.21673, "homo-lumo-gap": 0.29975, "internal-energy-298K": -422.546039, "lumo-energy": 0.08302, "polarizability": 73.74, "zpve": 0.158955, "hash": "9827640927344599997006037758995865517397818657344009785702688665704106765399610020280695291801765907062510754783395712287507236088345595879474515859513770", "id": "MD_9827640927344599997006037"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6582210021180620085322416 | 6582210021180620085322416731202853238226534937745895168649453380491367716837478367401449092290057699802504937758558706883266205468689263070884005897832123 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.830124 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9854388022841770817537508 | 9854388022841770817537508421567085275922608935076237692745055701110539270325315829555751306405178664864983872823203106572511360440046089767110340549334435 | 4205110154600241470629741656707575660765756772418885735774613372867751035657264317681001986594671007953400677178544478859235776004719832031161314530226798 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6257495253,
0.8649910778,
-0.1104162219
],
[
0.2825397416,
0.4904333945,
0.1729062952
],
[
-0.6135075321,
1.1929366422,
-0.8287377277
],
[
-2.0935869503,
1.1699678021,
-0.4513726708
],
[
-1.9883642321,
2.4950349021,
0.2923257495
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5452"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9791/MD_4097519228564259644969791.json | null | {"dipole-moment": 1.625, "electronic-spatial-extent": 1236.175, "enthalpy": -422.495581, "heat-capacity": 32.361, "homo-energy": -0.23065, "homo-lumo-gap": 0.30254, "internal-energy-298K": -422.496525, "lumo-energy": 0.07189, "polarizability": 75.07, "zpve": 0.156768, "hash": "4097519228564259644969791632119884177670736694892066749498425075364741605530155001769160491887812993992672029940995411318967264460623613009757833136705637", "id": "MD_4097519228564259644969791"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6582057058982136470256936 | 6582057058982136470256936782977226577798771713730579461722655943374651239252552425877690043960350786058836329668700110499381946922385044572250954283914841 | 2025-04-17T18:37:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.691899 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9798404774895709658348642 | 9798404774895709658348642387996708355485259774880933312824784696904434600858114457638912699736778752542225136469470465606196706716253451567115528004626525 | 11441128870327229147777729049153811866003740343206620493023008492296409831863024088114184515902929703067960950452558745621515411028480349172196995293488079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2370794603,
1.4729038911,
-0.1340410977
],
[
1.4944861947,
0.1499415388,
0.0660955734
],
[
1.6858819696,
-0.8688546408,
-1.1416134577
],
[
2.6105000536,
-1.9368973743,
-0.7649849051
],
[
3.1956583391,
-1.517849173,
0.4441571079
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4477"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5955/MD_1103653802430396552675955.json | null | {"dipole-moment": 1.5831, "electronic-spatial-extent": 984.8893, "enthalpy": -422.455041, "heat-capacity": 30.139, "homo-energy": -0.23809, "homo-lumo-gap": 0.29227, "internal-energy-298K": -422.455985, "lumo-energy": 0.05418, "polarizability": 74.64, "zpve": 0.157225, "hash": "11036538024303965526759555436183999623646755836890548312073395324252608012343917684022674445993286482607546987010452072614752765766202141240965220129450970", "id": "MD_1103653802430396552675955"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6582675084132487500167498 | 6582675084132487500167498921177790258209113866534301648463470906040995419246361592140134326989116157525600124418638453831745831065130028252392947479888368 | 2025-04-16T16:54:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.625921 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6040429403364291181095444 | 6040429403364291181095444770619682108841570240621558863909122994961477197276333431837753031689380401707838967197636721353644539508847598437955163152387167 | 6007655480024376142517365572703025918083597644485743816412253154875433138510725009028354819667416793444788154354834084312074625995852070567624432032438234 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.110086979,
0.1023145766,
-0.2379906672
],
[
1.3786795267,
0.0214168772,
-0.0265884814
],
[
2.1492056064,
-0.6916213467,
1.126214465
],
[
2.8045993866,
0.6405148448,
1.5354390239
],
[
2.2536577989,
1.2905297361,
0.2255627738
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7794/MD_9173665982589852276867794.json | null | {"dipole-moment": 2.0911, "electronic-spatial-extent": 928.1125, "enthalpy": -422.526422, "heat-capacity": 29.467, "homo-energy": -0.24235, "homo-lumo-gap": 0.31210000000000004, "internal-energy-298K": -422.527366, "lumo-energy": 0.06975, "polarizability": 73.9, "zpve": 0.158021, "hash": "9173665982589852276867794044121758768951310370288103328448201173867237773293444575118393919384809294569353763150717608528100715372260801413651138236860202", "id": "MD_9173665982589852276867794"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6803584828803060324142495 | 6803584828803060324142495968630962931269234043522341928113268503526504910431987054212244877234224041883192928003702881600507455559070669912045079942101025 | 2025-04-16T16:09:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.668526 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2989777218085389618303460 | 298977721808538961830346092473471777822835674125684394592088718185960423005973689066595040083912684937118063335032314932891659339689029277585277999242602 | 13199587948496337315908792454668655191359861104188107550955903161917909347857276075629389752126855800145981685712539431324843902894628856902221361089400999 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6953817015,
1.5846931454,
0.0928002503
],
[
1.679092056,
0.0567358175,
0.0099594309
],
[
2.4826279967,
-0.5234283245,
-1.1825370135
],
[
2.936138473,
-1.9353437855,
-0.7476304083
],
[
3.0438067791,
-1.8305180799,
0.7594088786
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4444"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5360/MD_1054872514554933835435360.json | null | {"dipole-moment": 2.7657, "electronic-spatial-extent": 1230.8277, "enthalpy": -422.562344, "heat-capacity": 32.028, "homo-energy": -0.25581, "homo-lumo-gap": 0.22135, "internal-energy-298K": -422.563288, "lumo-energy": -0.03446, "polarizability": 76.76, "zpve": 0.15641, "hash": "10548725145549338354353605480722123831244238868353004196768629404567001326243765902956668403607463190906430585968361897492319592713143543563570645195674853", "id": "MD_1054872514554933835435360"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6807975829547806753897568 | 6807975829547806753897568249894392713949335937295582030614580826121646331540073962546238042293954320700435524865152142136833771667194855905050026591848433 | 2025-04-17T18:26:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.84393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4848345208026978774219076 | 4848345208026978774219076607019854213821910157116284224412356224726536203393687999399717652478489000871371379877096100842914798016404377556995654532455932 | 7329371834093712241187305932953470435496935463669642375247412854884355120418400712373245488862442288233534325478531812556545883720709819479770970040055951 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5897110852,
4.1742416018,
1.9142271392
],
[
-2.025878468,
2.7327792222,
1.7031839608
],
[
-3.3660061646,
2.4697819394,
0.9435380147
],
[
-2.6306569486,
1.3746009411,
0.1630325527
],
[
-2.9779545859,
0.4004790973,
-0.4428611569
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3535"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2369/MD_7517910482241730746442369.json | null | {"dipole-moment": 4.1285, "electronic-spatial-extent": 1435.9437, "enthalpy": -422.565263, "heat-capacity": 34.043, "homo-energy": -0.2459, "homo-lumo-gap": 0.21634, "internal-energy-298K": -422.566207, "lumo-energy": -0.02956, "polarizability": 77.23, "zpve": 0.154037, "hash": "7517910482241730746442369696112939325664499960380495788990745868275888277368754454033538252000678135310199254695312687319927390456010033085187531300752547", "id": "MD_7517910482241730746442369"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6807394174642684909011306 | 6807394174642684909011306168486586928493479728515521691464741734240011648040721223199682813514870611906586189779660576708532696537883493213361318482950204 | 2025-04-16T16:55:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.776499 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9464407828057554243592312 | 9464407828057554243592312133255475638459974895342734453463823148441087216812441715353122649798344246413207512684728301665110952313682997034770213609742329 | 6763095666574934104576588906359679195783907432232542263123484420081680634012333986121297003384419824514867669266742098650388765384194487854624408925208590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0962548922,
-0.1909447501,
-0.0338401986
],
[
1.4130876583,
-0.1386213376,
0.0283647879
],
[
1.9926058371,
-1.0420140085,
0.938368656
],
[
2.2242667747,
0.0437815641,
-1.2459198315
],
[
2.1495685492,
1.1291125953,
-0.2154644712
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1514"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0954/MD_1014389939983946351170954.json | null | {"dipole-moment": 1.1748, "electronic-spatial-extent": 1094.011, "enthalpy": -422.456553, "heat-capacity": 33.109, "homo-energy": -0.23471, "homo-lumo-gap": 0.30722, "internal-energy-298K": -422.457497, "lumo-energy": 0.07251, "polarizability": 76.26, "zpve": 0.154927, "hash": "10143899399839463511709540291492288375064627030762327963820601858919151601938374826965204664568027636447696425377480451311460659047913549099642385525918794", "id": "MD_1014389939983946351170954"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6588315524342778837599034 | 6588315524342778837599034765160053358860119010968552070367640812965419908180635089742692369489544129855939204943518815131920384057105985255020418010013111 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.729651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4577645185557188851634229 | 4577645185557188851634229631743242977410519670379264425811252889654791636349783821525717144281350574479877826847551478723960524908808226037221117120279314 | 2637178660952103984063835708506976663484207353951723582910341043839550408017973502996687754223199431985217468969400273139117583923458950455940771009469117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0207909839,
0.512511181,
-0.0123988791
],
[
1.2064689186,
0.0305760148,
-0.776485261
],
[
2.5203169303,
0.4926078235,
-0.5418404824
],
[
2.9045833492,
-0.2484671434,
0.6243192007
],
[
3.273230253,
-1.727561586,
0.3823808647
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0203"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6004/MD_7023893233980734954876004.json | null | {"dipole-moment": 1.8235, "electronic-spatial-extent": 909.7438, "enthalpy": -422.532161, "heat-capacity": 28.357, "homo-energy": -0.23757, "homo-lumo-gap": 0.31831, "internal-energy-298K": -422.533105, "lumo-energy": 0.08074, "polarizability": 73.5, "zpve": 0.159818, "hash": "7023893233980734954876004999294739799036347272349705663009919692468028138476057266001336109911948771997374582192815186548752960644252888608514247203666431", "id": "MD_7023893233980734954876004"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6589454137265350801110177 | 6589454137265350801110177520436685181012346885907775654186970691276783008094266917407866301827705111623092975334667339799610260340983320043724571690950015 | 2025-04-16T16:45:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.196662 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1087493742953464929471570 | 1087493742953464929471570181640149042928138278482236681145218261942952781129752474457738130495969467664480463097691206190219787287773932682496793168134540 | 428634785259494919271141239932685067536966343665768927555371989098890312925597860440077031660922139998967279883157412496019359013741986569294228656887212 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0385265944,
-1.6527567099,
1.3253171666
],
[
0.871999947,
-2.3670135798,
0.2830640502
],
[
0.1306641882,
-3.6276895314,
-0.1970715302
],
[
-1.078869764,
-2.7359588262,
-0.6609951295
],
[
-0.3229636618,
-1.5182821095,
-0.1251013618
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0117"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5520/MD_5892869045122486133615520.json | null | {"dipole-moment": 1.806, "electronic-spatial-extent": 956.3763, "enthalpy": -422.511647, "heat-capacity": 29.079, "homo-energy": -0.23679, "homo-lumo-gap": 0.3199, "internal-energy-298K": -422.512591, "lumo-energy": 0.08311, "polarizability": 73.84, "zpve": 0.159258, "hash": "5892869045122486133615520297735257646932265430471280850479241092389715077565468380425812000994615465115099114896616635628720873793607524725510057605656601", "id": "MD_5892869045122486133615520"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6597119204331176494447982 | 6597119204331176494447982487529254710410349699096059135094838640588085876304257031986785233934451553289681805310458973277897257003602027274212121622607742 | 2025-04-16T21:44:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.391913 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1983402973967348547319891 | 1983402973967348547319891805071846492303994789715916667792375426397089459161187427111839779985883476756003010755150234341706290957247074030611483090940635 | 11555917831597705350392742886639580614529979377449848973762243579575391995999724589867550553650739145052283216566581255630210759170588471117860751026123839 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9972972471,
1.909197006,
-0.5531715009
],
[
1.2533704685,
0.5796517179,
-0.4063293781
],
[
1.8790888167,
-0.5963786823,
-1.191847497
],
[
3.2352664904,
-0.7977983598,
-0.7904703954
],
[
1.0138061742,
-1.8764790809,
-1.0878765911
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4863"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7070/MD_8277234770807811941207070.json | null | {"dipole-moment": 3.3011, "electronic-spatial-extent": 1249.5474, "enthalpy": -422.587773, "heat-capacity": 34.171, "homo-energy": -0.23866, "homo-lumo-gap": 0.18929, "internal-energy-298K": -422.588718, "lumo-energy": -0.04937, "polarizability": 78.01, "zpve": 0.155811, "hash": "8277234770807811941207070375919465425726802871132519901603107024724613349923983539752562450866515145775537220949437222038845827818642508289016969360702395", "id": "MD_8277234770807811941207070"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1207485908010573353389383 | 12074859080105733533893831612908576494619126952170482111271420682803758500444964927494752122252188225510052515389527487542187093791766069819737123443881758 | 2025-04-16T18:06:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.976331 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4986468410126368836574310 | 4986468410126368836574310144533491567543342893267939999993421851774260503770649705037902122880834865791144554094504926402506771028033047910546234219060340 | 10475163020167846337322779571739449927717923115457691414613264858306627228913844661093298707835935547431844352954779098405571404403213966107780425736009132 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5386535693,
0.4160367552,
0.5712556282
],
[
-0.4793331451,
1.3650303592,
0.5078736589
],
[
-1.9195497087,
0.8843843883,
0.1776207214
],
[
-2.4523811778,
1.4612415269,
1.3972714456
],
[
-1.1996136626,
2.0544285538,
1.7105047279
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2332"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2721/MD_7948911369497080983842721.json | null | {"dipole-moment": 0.4467, "electronic-spatial-extent": 974.0514, "enthalpy": -422.502007, "heat-capacity": 31.018, "homo-energy": -0.22841, "homo-lumo-gap": 0.29206, "internal-energy-298K": -422.502951, "lumo-energy": 0.06365, "polarizability": 74.67, "zpve": 0.157101, "hash": "7948911369497080983842721644329280104647473660217664651589819365485466696497283561918789839930863927127511139579238244988055825518744496797669271041727957", "id": "MD_7948911369497080983842721"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1207582719575771317543594 | 12075827195757713175435946802928790343546411832258224576750617701218493200270503442843363857302434100990827606978198362955344759576022220891684099784585791 | 2025-04-16T15:43:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.330052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3329203777509185347449796 | 3329203777509185347449796931092169260109955228269950231775104627218290223352497842637670373391278277830873147493508713690845378033713351294928338677418605 | 11446553505721109847377975073053906891303442542763458763556464513299738140646538108592000671577335431016226708516552283039983900585780225709986373824114262 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.37525889,
0.1569165641,
-0.3628200309
],
[
0.0701271024,
-0.2132880573,
0.0484166727
],
[
-0.4514339286,
0.4784706437,
1.1678894017
],
[
-1.978531972,
0.4806182353,
0.9944722292
],
[
-2.4238774057,
1.2421008851,
-0.2364639422
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4809"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9122/MD_6424756271099807040149122.json | null | {"dipole-moment": 2.6648, "electronic-spatial-extent": 1585.5143, "enthalpy": -422.50605, "heat-capacity": 36.959, "homo-energy": -0.24243, "homo-lumo-gap": 0.21952, "internal-energy-298K": -422.506994, "lumo-energy": -0.02291, "polarizability": 79.08, "zpve": 0.152091, "hash": "6424756271099807040149122562716340010023797025200725117646250985743817212690439521945802371999720740362504829431927896115111995899446880909714154435467096", "id": "MD_6424756271099807040149122"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6596186988148116093172272 | 6596186988148116093172272214666990352455759656031778081731250771940816694599991778005925422148109108905795382067219715945747208664627174933743346195854936 | 2025-04-16T15:18:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.23366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1306401703537352789288089 | 13064017035373527892880896321903823900937945569885956090481068121239012080832401661577009556953616052943410893969913721588719510508638596497157506003932370 | 3485391349264777728638547240128872330482881748052389014041687699786904371948033148890497444954561639400684299504886736786877652220871226525459381921763711 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3972528031,
-1.1329698526,
0.0287505219
],
[
0.4472464848,
0.0609219949,
-0.1210402369
],
[
-0.258981082,
0.8151964052,
-1.2330649709
],
[
-1.068105956,
1.9810940592,
-0.7110280777
],
[
-1.618257741,
3.1219789612,
-1.6014804998
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0898"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2540/MD_4935201328757389424852540.json | null | {"dipole-moment": 3.2556, "electronic-spatial-extent": 1216.3997, "enthalpy": -422.546175, "heat-capacity": 30.726, "homo-energy": -0.24668, "homo-lumo-gap": 0.22352, "internal-energy-298K": -422.547119, "lumo-energy": -0.02316, "polarizability": 75.12, "zpve": 0.156918, "hash": "493520132875738942485254080458982435462641834857310928387948136041110966838430370843537761754540597934590685034905345825712238793517449385012984635341048", "id": "MD_4935201328757389424852540"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6600957451176790328676451 | 660095745117679032867645169683299796518322873557478770466660220281566454583831880878920367439610815602204543103702929844677399401378508159248189838580614 | 2025-04-16T18:52:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.024114 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3771517767913503500716482 | 3771517767913503500716482648204594381535862097641918129898057870201331942329066712705057560788064570041916721651131399153705590918280050520896814671436891 | 873759549227449017260006615402737565570863035297480085430337985770086454238829571918613921604438933213691388420961073555106048547023974184010337239566945 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8619244451,
2.8578586194,
-1.7410569681
],
[
1.9644451138,
1.9333047463,
-1.296619317
],
[
3.0547750775,
1.4393438698,
-2.3048480924
],
[
3.1568084702,
0.2341626413,
-1.3857571536
],
[
3.7640267821,
-0.9965225854,
-1.5952950407
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2101"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8543/MD_8957080916289254810898543.json | null | {"dipole-moment": 1.5514, "electronic-spatial-extent": 1071.1462, "enthalpy": -422.502911, "heat-capacity": 34.051, "homo-energy": -0.21639, "homo-lumo-gap": 0.27563, "internal-energy-298K": -422.503855, "lumo-energy": 0.05924, "polarizability": 75.43, "zpve": 0.155431, "hash": "8957080916289254810898543468092100883012437339014404814800964244349121827276871034613894929489517836109280286755948724341281333476645335256723100909181638", "id": "MD_8957080916289254810898543"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6600562259047952147369918 | 6600562259047952147369918067055144484451695207150116572894591166928324489735257030572258155950001584490415407776528029194466159784308802092539662470173840 | 2025-04-16T19:49:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.405409 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5221368699630167594667464 | 5221368699630167594667464971105545015744752877609780375031756304924455984580023345441974953111143079615872841959774768959999363282148135839005892047723698 | 7419671571115982147964293969794085642912984694377207721662411787034836264337569917179743403848641701948428307665903963259781354028542267753474271737329625 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4055138811,
-0.4546139883,
-1.2897341948
],
[
1.7247059709,
-0.0937502694,
0.0123708489
],
[
2.1336979961,
1.1797207718,
0.6858454532
],
[
1.274023687,
1.4746916562,
1.8011793533
],
[
1.7324384044,
0.2666889371,
2.4526634907
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3703"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0279/MD_2704150800018719788370279.json | null | {"dipole-moment": 2.9113, "electronic-spatial-extent": 1290.1374, "enthalpy": -422.479353, "heat-capacity": 33.213, "homo-energy": -0.22969, "homo-lumo-gap": 0.2907, "internal-energy-298K": -422.480297, "lumo-energy": 0.06101, "polarizability": 76.74, "zpve": 0.155146, "hash": "270415080001871978837027992502408295541252705235771301816874972672103577299173629979416855889779479128731509916639487056703545649979342762196395727352068", "id": "MD_2704150800018719788370279"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6600639030063442128392441 | 6600639030063442128392441652432534753526071989906846180152958953643166162556483007084486352708686015147062382036659386120536140112227301522232136794272929 | 2025-04-16T20:42:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.279983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4995225823499028715645131 | 4995225823499028715645131959703207027867430603114676724722479121711179135346146907224552205027812981315790640523741197054241245166287924269638667267097605 | 6220323259203846823600724240473778224454352976240264183098237037831294221067722660357461829930605737786661730609510060956802270067697913690295615661493284 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4990524252,
0.530776754,
0.6177186158
],
[
-2.5492513463,
0.9526822535,
1.7169764563
],
[
-3.1736403175,
1.4025245354,
3.0395859636
],
[
-2.0174627456,
1.717345126,
3.8205873367
],
[
-0.9672390653,
1.4331915615,
2.9204002167
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2923"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1648/MD_5701138389364653427341648.json | null | {"dipole-moment": 2.6156, "electronic-spatial-extent": 1036.1386, "enthalpy": -422.513588, "heat-capacity": 31.006, "homo-energy": -0.23514, "homo-lumo-gap": 0.31382, "internal-energy-298K": -422.514532, "lumo-energy": 0.07868, "polarizability": 74.57, "zpve": 0.157571, "hash": "5701138389364653427341648693648881548963689357803974880194429901933419866375723856089623166800496110753034612284039072251473527504704330789941141743574235", "id": "MD_5701138389364653427341648"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208274415166420034442672 | 12082744151664200344426721224560015878522740005336134281417735372466583045521760051204108206702224208273205418626723071202219633686098126685880610936689798 | 2025-04-16T15:14:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.376402 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4379016262051227922983009 | 43790162620512279229830096583042225115674305551684568256109509343273290381239658226508790766524663987556266548295746305234068042585756020416992320486502 | 9386360325018686525742303424665595857985239670548650209047799646190170773678472739449915078165835428891329733498603720483095232599232934385824791169794808 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4251978279,
-0.0563813835,
0.0761377778
],
[
0.0262815842,
-0.1316037486,
0.233786186
],
[
-0.4789640007,
0.7550371922,
1.2084449779
],
[
-0.2715752309,
0.2689589857,
2.6442358021
],
[
-1.5258195088,
0.7247491831,
3.4515076544
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5461"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3729/MD_1110562676555075797233729.json | null | {"dipole-moment": 1.4088, "electronic-spatial-extent": 1130.0864, "enthalpy": -422.47874, "heat-capacity": 31.847, "homo-energy": -0.2341, "homo-lumo-gap": 0.31495, "internal-energy-298K": -422.479685, "lumo-energy": 0.08085, "polarizability": 75.6, "zpve": 0.156532, "hash": "11105626765550757972337297583138885139709666380209872309829188454862319371102413716367235758489763202530093883323842281810589010153595533684373210548517212", "id": "MD_1110562676555075797233729"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209450839452331617222611 | 12094508394523316172226115045641420738323761574667484146979262646036149039581097980384241043703988425021649093858625239912712681510242043935244482376821895 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.570201 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9253307490696401261849023 | 9253307490696401261849023941283344468019523179694878419207457861156270147905688785633210352372165734255130139919075483360308860983706933797168022436654311 | 10625467901768435657580803960460915580722198239111476171412494331554948514598781297647182673297335536315985810540000409500430250673520588922357340854945732 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5066455014,
-0.5244631132,
-0.303018006
],
[
0.8230992129,
0.8112161261,
0.3485123869
],
[
2.1059530334,
1.3460377374,
-0.1028019453
],
[
2.7390251699,
1.0986889703,
1.1764196527
],
[
2.889118471,
2.3643500927,
2.0584537461
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4252"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4500/MD_2947271242044181610594500.json | null | {"dipole-moment": 1.2818, "electronic-spatial-extent": 1053.2526, "enthalpy": -422.486995, "heat-capacity": 30.187, "homo-energy": -0.24407, "homo-lumo-gap": 0.30528, "internal-energy-298K": -422.487939, "lumo-energy": 0.06121, "polarizability": 74.9, "zpve": 0.157072, "hash": "2947271242044181610594500334076416228021245102993972133620521569685286666420564907189821793023560519206447166280158721497440068833077606208368952047270923", "id": "MD_2947271242044181610594500"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209772554642920165021775 | 12097725546429201650217752928413685680321701677358035791282709397188964530240358655340461435136995245079206824647741334588937210804001835693879438585464429 | 2025-04-16T17:29:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.626093 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6063948070147270163448681 | 6063948070147270163448681962041486050892911991987673589578085748371465560741892332371368845092482010513961906367153786684935556326970410598879007414117604 | 11410832570136077835349731858652619329334784840660888400450932281243624367617907003916236762808348291986185497394839027246408055470658219968675303934757892 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3646495527,
-0.1327314308,
-0.013024971
],
[
-0.022512622,
-0.2064786635,
0.2119960471
],
[
-0.480580755,
0.7628407771,
1.1229705073
],
[
-1.9731708046,
0.6679085175,
1.2559331739
],
[
-2.7907229607,
-0.6646114071,
1.233027942
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5953"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3661/MD_1748879294601796333093661.json | null | {"dipole-moment": 1.9013, "electronic-spatial-extent": 1271.3052, "enthalpy": -422.487302, "heat-capacity": 31.478, "homo-energy": -0.23193, "homo-lumo-gap": 0.23404, "internal-energy-298K": -422.488246, "lumo-energy": 0.00211, "polarizability": 76.4, "zpve": 0.156121, "hash": "1748879294601796333093661983737568586514160054062951793478136150363178049387481111244507520269575415743025812019589292792988090286808348818891365241801539", "id": "MD_1748879294601796333093661"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209732525968688366075484 | 12097325259686883660754845052366350217377363632479321135446155238909090838389565988335452260823630917887224892313787826664370453502350687070460317522837455 | 2025-04-16T17:18:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.357 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4703472851417578937578763 | 4703472851417578937578763188667924024989807908573775945716083167530496933014390242625042270507733973213026798302503041764064513285340935312844580765693120 | 4533817913182646207205836159695030178384175439957988682867706867289836359015135253080319161271457076036611113564155410035255356597029971360758887251535392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9686656019,
0.6679458492,
3.3943628245
],
[
0.4221077402,
-0.2664033979,
2.3371863187
],
[
-0.3896107763,
-1.4276358563,
2.7367671311
],
[
0.9789816867,
-1.5922732862,
2.3489764537
],
[
0.23805503,
0.327693097,
0.9688329102
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1634"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3905/MD_1569257174779150479033905.json | null | {"dipole-moment": 1.8821, "electronic-spatial-extent": 1227.878, "enthalpy": -422.477639, "heat-capacity": 31.786, "homo-energy": -0.23303, "homo-lumo-gap": 0.31372, "internal-energy-298K": -422.478583, "lumo-energy": 0.08069, "polarizability": 74.93, "zpve": 0.155652, "hash": "1569257174779150479033905024062361607537966753214290498547964889781924566097236315351430470982860303226971482032939843387219514742398115636144551116878287", "id": "MD_1569257174779150479033905"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210192821560333293478043 | 12101928215603332934780434865182711171922767544924755586945704388791270549188884917972582138025564322536133677283810396527454603516921389345979857540590644 | 2025-04-16T21:57:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.256191 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2097398994247043576658086 | 2097398994247043576658086312350714391681952246179362441870339871166694255619805495565500501257422078528937881057795465399264361394770854319324578421444831 | 4970944646467093303319270265316483364473559896935287616937047465949557866416393114171875686889804081658594986655488117788026021893420785827252278242207567 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.651346521,
-2.0885396863,
-1.1872938541
],
[
-0.8708037579,
-1.1353467651,
-0.015552866
],
[
0.1263171601,
0.0598574373,
-0.0422161714
],
[
1.3220531877,
0.1057591984,
-0.1414565754
],
[
-0.9518718446,
1.0903229184,
-0.1910589672
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2601"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8571/MD_1340485952220886613338571.json | null | {"dipole-moment": 3.6927, "electronic-spatial-extent": 1099.3001, "enthalpy": -422.544991, "heat-capacity": 35.395, "homo-energy": -0.23346, "homo-lumo-gap": 0.22802, "internal-energy-298K": -422.545935, "lumo-energy": -0.00544, "polarizability": 76.77, "zpve": 0.154322, "hash": "13404859522208866133385712703116761085609406153939705418196566318833541714347363636800125508234885114512621715340632252718457347335485508355538473736917524", "id": "MD_1340485952220886613338571"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210004364010168733988546 | 12100043640101687339885461339381320211838245932236288490865758373046842260334102394455431545704628015888367074353391588505364628433731562028348749039223985 | 2025-04-16T19:03:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.589177 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1128053141849414483287035 | 11280531418494144832870357278172164919762539467851001902683407579634767753316810855157184134672892355687298681363241348302382338866708444236685718351648816 | 8341926430958461191544477473228486589101767721994453636527421815028412019390304009530015995258915877285939836267742940644240906064617192380559912866275421 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.059735536,
1.4417544235,
-0.0526725458
],
[
-0.022693196,
0.0114532269,
-0.0488969658
],
[
-1.4534854684,
-0.5100994537,
0.1232279642
],
[
-1.5911864164,
-0.7690900892,
1.6528459963
],
[
-0.1538189302,
-0.9571870892,
2.1048193914
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2473"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5504/MD_7704732061904605545985504.json | null | {"dipole-moment": 1.4224, "electronic-spatial-extent": 1023.7309, "enthalpy": -422.561325, "heat-capacity": 30.726, "homo-energy": -0.23872, "homo-lumo-gap": 0.24669999999999997, "internal-energy-298K": -422.562269, "lumo-energy": 0.00798, "polarizability": 76.72, "zpve": 0.158624, "hash": "7704732061904605545985504132324334715544275813212904277316037626150114136152656430423104590022383208556109146702228747884002215567884492747609740735235762", "id": "MD_7704732061904605545985504"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209623261014243771626174 | 12096232610142437716261748174751572711857180508370474816505527555740913692414674074022140974872337524895103606631295010076321199888996497890746956604055471 | 2025-04-16T21:44:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.845644 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9099930527314822755079299 | 9099930527314822755079299778367151521162680536666707095729287890126874323174188859843797652248471600383726203117520133002216409789329616851809341012509713 | 193266836629658985299475324784551394716677470909451682577801686012399260855970260228494849770227637980268209353460338005592354133480280152428082053866164 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4430192697,
0.5552842419,
0.183318126
],
[
-0.7586001442,
-0.0652211332,
0.6125050892
],
[
-1.0400877361,
0.2527862459,
2.0835055353
],
[
-1.51798939,
1.5958642299,
2.0362733241
],
[
-2.4372912297,
1.6597236431,
0.9266681094
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4493"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9925/MD_2210688723700102148049925.json | null | {"dipole-moment": 1.6746, "electronic-spatial-extent": 1034.2533, "enthalpy": -422.571161, "heat-capacity": 29.707, "homo-energy": -0.2474, "homo-lumo-gap": 0.25962, "internal-energy-298K": -422.572105, "lumo-energy": 0.01222, "polarizability": 74.68, "zpve": 0.15963, "hash": "2210688723700102148049925077463419622868616933949906504011614601570915712821012035911560569142543264046033974608685593534667992196476203730775842175380009", "id": "MD_2210688723700102148049925"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210015231701073027363288 | 12100152317010730273632884046319440667805723616680233491788425362977760048044818838420398175168442164734669977739252142630094772851128509995854380320860134 | 2025-04-16T16:50:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.520015 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1317838330795622662469969 | 1317838330795622662469969373665154743518660916264470437916105128570415506502795800297997072247682920770024815616625599961194302448848478989400731403503207 | 12402373000362806403108378221712439710036488312278951777072514213657828502866959167203445521669776292926318772839240009834891169259686645454799505665770067 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1864077348,
-0.8984311561,
-1.0573621921
],
[
0.9420600187,
-0.03047548,
0.1584234884
],
[
1.8439967293,
-0.2682952088,
1.3632553066
],
[
1.3827515895,
0.6399128415,
2.5022017067
],
[
1.412066896,
1.7985156198,
1.630490111
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2780"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0132/MD_4526923467360327732910132.json | null | {"dipole-moment": 3.255, "electronic-spatial-extent": 1309.216, "enthalpy": -422.517992, "heat-capacity": 34.012, "homo-energy": -0.23717, "homo-lumo-gap": 0.20501, "internal-energy-298K": -422.518936, "lumo-energy": -0.03216, "polarizability": 77.32, "zpve": 0.15389, "hash": "4526923467360327732910132548211979292607766489658616269902873085039309187607788393176339332377934223209383162668284130463892250275062504499721913239674583", "id": "MD_4526923467360327732910132"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210034068285532366870500 | 12100340682855323668705006948078241337642726672007149473609133432744775483577264421453006289160398067840487427132336264365987481065108913051750812643219798 | 2025-04-16T17:41:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.671546 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1115755672775539917568191 | 11157556727755399175681914743069226257604665610825527226285269395844214191266316273184916482331252255017396628685482913929661940666864608865143548021181651 | 6176798470886055010269386960028890577997894461431733608640470361867476513632385710153895454815335660311229958573241457408977313098040541269268417269763611 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4061352886,
0.2575712851,
1.3627375267
],
[
0.9939126964,
0.1589771502,
-0.1435631006
],
[
1.2235004801,
1.5870102472,
-0.6695479788
],
[
0.2044495628,
2.6017265592,
-0.1041421803
],
[
0.9271259621,
3.9295732589,
-0.3159244694
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0566"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4616/MD_1220708093809821381274616.json | null | {"dipole-moment": 1.7795, "electronic-spatial-extent": 894.9243, "enthalpy": -422.567543, "heat-capacity": 26.684, "homo-energy": -0.23027, "homo-lumo-gap": 0.31674, "internal-energy-298K": -422.568487, "lumo-energy": 0.08647, "polarizability": 72.83, "zpve": 0.161343, "hash": "122070809380982138127461627341202948017437544698554324923877148039127936287104570564615067631300584523388841884317113180321799088979249063905313903052734", "id": "MD_1220708093809821381274616"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208317532424496186285342 | 12083175324244961862853423654355699982873354097462198354708261137424696754731421026747612820221146270129073730304353023733246781034970102551865606839320066 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.208236 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5834404235037019811297391 | 5834404235037019811297391890619706784796514380180963199901981543176297349126502874293445974492628373421909185188683465781464135884828118212770141089472115 | 11988027532526679412532002447515539560866928179914164461833527335225674939047703752081355014866076409931147469576953850774378310321097385696859615118687622 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0341811497,
3.5859423521,
-0.7908578904
],
[
-1.4762649969,
2.4158424671,
0.013766223
],
[
-2.0521637286,
1.0219799663,
-0.3575371296
],
[
-0.9140465544,
0.082569306,
-0.0644471621
],
[
0.2407011545,
0.7429644065,
0.101372403
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4307"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7700/MD_1121276536546911261637700.json | null | {"dipole-moment": 3.5176, "electronic-spatial-extent": 1254.1223, "enthalpy": -422.581355, "heat-capacity": 33.196, "homo-energy": -0.25478, "homo-lumo-gap": 0.18918000000000001, "internal-energy-298K": -422.582299, "lumo-energy": -0.0656, "polarizability": 80.33, "zpve": 0.156441, "hash": "11212765365469112616377006356835205823445475387901179611046049225831730926097894589330543213908846125818944031054767092772699376761269530084772898672695246", "id": "MD_1121276536546911261637700"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208033742028799646847902 | 12080337420287996468479028164064990225719714743095864816141309664364525693060107321130696299351950913338756413008352616884210667858479865102748896551044660 | 2025-04-16T16:06:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.489075 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9694047435156099554670504 | 9694047435156099554670504914727073453558818905068410209477466409997227216874647010858273812113611660964090089307606085053780248463137570618011352348359610 | 13057046149352756005949680314923968670385784530580523598433328912564027591187809000204123913409715381279951646506023734057736663812421011184450664669117520 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.552884346,
0.6196456399,
2.2516696491
],
[
-3.0178954815,
1.5162482878,
1.3296330317
],
[
-3.049058349,
1.1278608078,
-0.180254251
],
[
-1.9511898166,
2.2579035877,
-0.2348773055
],
[
-1.0963279158,
2.4597343442,
-1.3139078818
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1770"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0110/MD_5461584205868919158360110.json | null | {"dipole-moment": 0.9801, "electronic-spatial-extent": 1000.4778, "enthalpy": -422.521734, "heat-capacity": 32.262, "homo-energy": -0.24799, "homo-lumo-gap": 0.32141, "internal-energy-298K": -422.522678, "lumo-energy": 0.07342, "polarizability": 73.99, "zpve": 0.157446, "hash": "5461584205868919158360110388659234987897435024282927076430566991569443196042899149218581708485553517861486038347815938497720153608984203094011921901885271", "id": "MD_5461584205868919158360110"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209303265412404349826551 | 12093032654124043498265511339496729065655445130677322383268730625865448618274995258300970060129227767830019942172303428054322490906400331449637382433669417 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.978399 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1061131286921112149799420 | 1061131286921112149799420556735262369285670780233129292118707748852520714054512707212864498064940134196002592653907013992174345821406529303785132712215376 | 5646170326812599943188370426002665261502879237217058355213791443410387663905437003178027424672144713837825639537933284742080058248802918787352720244374188 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.4253767175,
-0.4723383363,
0.9517854025
],
[
-3.2714850361,
-1.4788655193,
0.8480094509
],
[
-3.3697109493,
-2.3012410455,
-0.4506929131
],
[
-3.4181646635,
-2.3370833697,
1.985407192
],
[
-1.9737190365,
-0.7848753495,
0.8999858417
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1208"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8638/MD_7039368707123859505998638.json | null | {"dipole-moment": 1.447, "electronic-spatial-extent": 1757.2705, "enthalpy": -422.494092, "heat-capacity": 37.045, "homo-energy": -0.25347, "homo-lumo-gap": 0.27065999999999996, "internal-energy-298K": -422.495037, "lumo-energy": 0.01719, "polarizability": 82.76, "zpve": 0.153136, "hash": "7039368707123859505998638178278852244081593425505827626841271327494149333205047016664046069762847109373393683159099170568843021458762125881581776102271699", "id": "MD_7039368707123859505998638"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208613083244889362141691 | 12086130832448893621416919876184576089539231967514445115565641715088301408195617831679586081067315413766603454272238633924352815951021923606681007634742564 | 2025-04-16T16:44:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.438027 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7178532270605904290920365 | 7178532270605904290920365656621776658427998741629681971708547428428621969912346794935323937150197923046134057051726912534239611041374714681436117673774404 | 3577678129831500074937441678120859578555276154560988703268999977593153424691548613578982736761428518044603946127481199657874822333879632967321184449170096 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4181255223,
1.0297654638,
0.1541713036
],
[
-0.7496156288,
0.7355825978,
0.8537793773
],
[
-1.7182247109,
-0.3048533681,
0.3085349795
],
[
-2.0606920374,
1.1576663756,
0.2441997267
],
[
-1.9538826775,
1.7496479854,
-1.0428537052
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3748"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8261/MD_6145052901547864650788261.json | null | {"dipole-moment": 2.5714, "electronic-spatial-extent": 1080.7494, "enthalpy": -422.518892, "heat-capacity": 31.27, "homo-energy": -0.22529, "homo-lumo-gap": 0.29782, "internal-energy-298K": -422.519836, "lumo-energy": 0.07253, "polarizability": 75.33, "zpve": 0.157532, "hash": "6145052901547864650788261742724131964396837034485009836551181809715487479437210000685341266367809357026994792549841949515684265298075905872153990291857673", "id": "MD_6145052901547864650788261"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209861637654516772946882 | 12098616376545167729468823657698136093828845557115759382231645036379305113434210862346898769242538679961050825138480315424721282179458449808189630092908614 | 2025-04-16T18:46:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.363513 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7236905491152795911888337 | 7236905491152795911888337108284209584164440215591433220728083464184380610014657820890701156078737109447989864351486712386906008120723379718369290459593240 | 11064489405499475772957238574673066953677705881975488826892110101914074775154663733823273862933286005147242228443498760175005321300639155894913273094365957 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2569511844,
0.6802778999,
0.3554378485
],
[
-0.0846842534,
0.0288490579,
0.2331638776
],
[
-0.3497674956,
-1.2829369651,
0.1393834144
],
[
-1.8311982369,
-1.5821753529,
0.0801193431
],
[
-2.294472192,
-2.3244783647,
1.2071211861
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2786"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1029/MD_9077257308056062130381029.json | null | {"dipole-moment": 0.7812, "electronic-spatial-extent": 1234.6886, "enthalpy": -422.55069, "heat-capacity": 34.127, "homo-energy": -0.23522, "homo-lumo-gap": 0.24737, "internal-energy-298K": -422.551634, "lumo-energy": 0.01215, "polarizability": 77.89, "zpve": 0.156142, "hash": "9077257308056062130381029182968942634979476457326819355615935728484605096774987455927096133645738145662077511141970654100378688519184240794964451383403342", "id": "MD_9077257308056062130381029"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209177996760228141563615 | 12091779967602281415636158729891022384280270279679581720700994452885296436379113887308663786084591168776901980469021890044627924111154175363306386797301537 | 2025-04-17T18:48:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.598955 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4246205524123181535295615 | 4246205524123181535295615843383846347273632834366249392960027000403669052725691413906382529841775887684258108390693815983332361207024963260608815867158862 | 6879186615635230825792729453225538545570469868245121371966468478255848602730221342325536036202451042908215417936474745953426159867877426509614125660833442 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6343402519,
0.1169381779,
-0.1780350527
],
[
0.1816009031,
0.0607372272,
-0.1029076627
],
[
-1.0208919339,
0.0196104806,
-0.042660093
],
[
-2.4866545604,
-0.0350035711,
0.0240307858
],
[
-3.1457590666,
0.7630983639,
-1.1009463394
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1007"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7031/MD_7714337823001266149537031.json | null | {"dipole-moment": 3.3389, "electronic-spatial-extent": 1818.3879, "enthalpy": -422.51403, "heat-capacity": 37.073, "homo-energy": -0.25353, "homo-lumo-gap": 0.22938999999999998, "internal-energy-298K": -422.514974, "lumo-energy": -0.02414, "polarizability": 82.09, "zpve": 0.151771, "hash": "771433782300126614953703104766986076240271511005041145233828137134605233964626136843168168443645092714611807270604746510005719210681357415948124163449450", "id": "MD_7714337823001266149537031"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208824242545816861769386 | 12088242425458168617693869855263972744460821843562384893354867608770713621504323340736857265842612862467571699295432448681159962091878602000616817172479536 | 2025-04-16T16:25:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.79572 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2004960515702287921443392 | 2004960515702287921443392736378495250703704150687429488625224631862317349004808831501234184713284911511728887905088754566969678894873220367855734402234646 | 1620340579306398757649249298882020918979961171486736715765089586601476454286698373743069240730896113804848792740431309147986479487433003606464184964700967 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.328002723,
-0.1917360993,
0.4916238735
],
[
-0.9581559059,
0.3615459537,
0.670686337
],
[
-1.4865225143,
0.224303557,
2.0975960129
],
[
-2.6209508031,
1.2328731158,
2.3615036795
],
[
-3.3887274806,
1.811980303,
1.1736520387
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2922"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1533/MD_1023122625693695692651533.json | null | {"dipole-moment": 2.5161, "electronic-spatial-extent": 1016.6671, "enthalpy": -422.53219, "heat-capacity": 31.661, "homo-energy": -0.24242, "homo-lumo-gap": 0.31272, "internal-energy-298K": -422.533134, "lumo-energy": 0.0703, "polarizability": 73.93, "zpve": 0.158028, "hash": "10231226256936956926515336262933663195149034485814644027986850703909590518460226021691240486562561646265779638632061568625111479196493142893788543514993661", "id": "MD_1023122625693695692651533"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1209272670710367745862869 | 12092726707103677458628694975862299539462014600461977419158455702562392151152159364296965662245502999409085419928508588093303959894836168106629498315525752 | 2025-04-16T15:42:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.022672 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7027574599510365152360965 | 7027574599510365152360965265205952721688184530719845341971764006756204835630959435300255143523494778655385122252600990724037375161952182560049347935152586 | 12430182227282445256156552648722063455162069326081083462602179205464626484703866836818091180788810799187141894399250685551563738884849444404963212259068231 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.1828907358,
-2.2644323102,
2.1920531745
],
[
2.7626319497,
-0.8336349009,
2.5107563433
],
[
3.3613954724,
-0.4697963589,
3.7410963923
],
[
3.1643521521,
0.1586576038,
1.4153683262
],
[
2.4462891853,
0.0595764949,
0.0722854212
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1255"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9488/MD_5661524144794822804079488.json | null | {"dipole-moment": 1.7961, "electronic-spatial-extent": 1234.258, "enthalpy": -422.498732, "heat-capacity": 36.458, "homo-energy": -0.25611, "homo-lumo-gap": 0.29908, "internal-energy-298K": -422.499676, "lumo-energy": 0.04297, "polarizability": 76.31, "zpve": 0.15373, "hash": "5661524144794822804079488385789570401898656569778129728727490877622284710465807827040615227994254091840414694768289186387569318041024960812697859173141404", "id": "MD_5661524144794822804079488"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208505589215801507038947 | 12085055892158015070389476099669436242644827377505421812585736143117394453015313627697894929449642466443516892340461249974747577374521011054103552051064709 | 2025-04-16T17:50:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.660525 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4412134063894008635262365 | 4412134063894008635262365489268229649225893337009202060140670090380016734828638949278813122083093360719690822997570262644773551774374942916105028352705421 | 4931390380861112306005720977279715323027922438357970079637234069731983898491726740047536810287550489694413021517996800570884485514424802301992749485803640 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0112581023,
-0.0851736086,
-0.2872662781
],
[
1.4581563336,
0.0492909809,
0.1061016452
],
[
1.9758128872,
1.5111022332,
0.1332931638
],
[
3.1308875127,
1.4899630089,
1.1136033887
],
[
4.034831283,
0.4047336744,
0.9479938734
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4192"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8360/MD_9694739250204650585868360.json | null | {"dipole-moment": 2.6989, "electronic-spatial-extent": 1232.653, "enthalpy": -422.562069, "heat-capacity": 32.049, "homo-energy": -0.25568, "homo-lumo-gap": 0.22103, "internal-energy-298K": -422.563013, "lumo-energy": -0.03465, "polarizability": 76.45, "zpve": 0.156301, "hash": "9694739250204650585868360781139676412407732232554902318028442814710709704367672080281775322194199119186709500604973202109122536681392149377547424275645998", "id": "MD_9694739250204650585868360"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208586586596582884559414 | 12085865865965828845594146773648664513828257179664747111174153213745705933221667847487428165114760578287539765055316591752758908370156042888133611590811467 | 2025-04-17T18:37:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.855376 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4183223205524280451723670 | 4183223205524280451723670729346327738811287095386170738066747352720499428049428195296731495852565152469211526287518347202944484816185683491042653327040515 | 11109165491436903398779240652461382708236603571773096336505994868432227345131151926891334079702287175633969139967305566735923996112763396725731898192506185 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0670479056,
1.4119168928,
0.04425964
],
[
0.1075429585,
0.0169006744,
-0.0513212596
],
[
0.6882566655,
-0.5696372819,
1.0972084434
],
[
1.2268181137,
-1.9856127517,
0.7229647865
],
[
1.0550972182,
-2.7686821894,
2.0318901257
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5792"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2082/MD_1090865664505548687052082.json | null | {"dipole-moment": 2.2927, "electronic-spatial-extent": 1323.1302, "enthalpy": -422.495907, "heat-capacity": 31.042, "homo-energy": -0.24333, "homo-lumo-gap": 0.24636999999999998, "internal-energy-298K": -422.496851, "lumo-energy": 0.00304, "polarizability": 79.49, "zpve": 0.156941, "hash": "10908656645055486870520825016923774036566118840167854042752500591520843381889297991785083527674816143007771283289118201907199239120970383187532983217964605", "id": "MD_1090865664505548687052082"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1208537080568783599235233 | 12085370805687835992352330056927360573181831513925860653764866239330561620575171388935290680115070614981885464711056877943618781847462192255965945585894998 | 2025-04-16T18:53:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.430462 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2509959640640245982029132 | 2509959640640245982029132495232541839041972682419027082301276865763006110951781162997656475433288475284823346519002413198702498355555683948379038269671018 | 9639199361482888026944987359839162371291407759409056259423560879402320709484332800477156943698697073845563851766768973201615026925234990048125903289609112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7035897304,
0.4281020417,
0.6799859317
],
[
-2.0908927147,
0.2488191701,
0.4711330725
],
[
-2.9852099411,
1.1282938288,
1.418731966
],
[
-4.3206120821,
1.4198179568,
0.6737438088
],
[
-3.9014547866,
1.3122570538,
-0.7721427227
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4464"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1454/MD_1207330457552937065081454.json | null | {"dipole-moment": 1.9634, "electronic-spatial-extent": 1027.701, "enthalpy": -422.518971, "heat-capacity": 30.863, "homo-energy": -0.24735, "homo-lumo-gap": 0.31521, "internal-energy-298K": -422.519915, "lumo-energy": 0.06786, "polarizability": 74.01, "zpve": 0.158052, "hash": "12073304575529370650814546306571454757343951784689448775513751707855620669782710714871342029988708413025663979050337157235170409893209816133968260255760744", "id": "MD_1207330457552937065081454"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6607123704857578416589486 | 6607123704857578416589486737079423498009963188489745620780181757572235811515247925153407253789521301257129160914602361041924000368698872428533912433217794 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.578419 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3802255363021382010717324 | 3802255363021382010717324347846214133031016343524388696174050951032370106465020705577373887844217306377725068494399864726707077583858164364329671374305766 | 13160946163573874839411047949292101387693957037872065666101536773653886607396219251656839410510856523169917006924878078542253825046605185570220650568315691 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.0982605822,
-0.7762948017,
-1.6467954916
],
[
2.172288685,
0.073424763,
-0.7862285458
],
[
1.9847526727,
-0.4450407818,
0.6885974631
],
[
2.6488901923,
0.8518592546,
1.1845396296
],
[
1.8624081401,
1.9389608146,
0.6870642035
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3863"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0366/MD_7218740068792868583330366.json | null | {"dipole-moment": 2.144, "electronic-spatial-extent": 1267.0625, "enthalpy": -422.485284, "heat-capacity": 31.851, "homo-energy": -0.24816, "homo-lumo-gap": 0.31082, "internal-energy-298K": -422.486228, "lumo-energy": 0.06266, "polarizability": 75.98, "zpve": 0.155622, "hash": "7218740068792868583330366978795759226722044623395634401340554600399560978086021227569448090360831344896597473929589799396563974532568585773155422156543182", "id": "MD_7218740068792868583330366"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6607781466597345768596426 | 6607781466597345768596426569315541918066583052168164535116885771295483465943374268308327816524259932425089569139222679675200802277805174308812574610848517 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.068977 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1176372996082177038233902 | 11763729960821770382339026547331806945563807568002323568217556212631978039237280804136242956025149394383878797928308246661778052764599691333468211777620121 | 8221542439908904291915893568277249195195304293001213476311991067753565183202836388160036562015500082122189791784736757672921084597470577764996203929435553 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3989046615,
-0.0715341841,
-0.8607597003
],
[
0.5061599013,
0.1441037452,
-0.0828176894
],
[
0.3598497158,
1.4015883768,
0.746453461
],
[
-0.958784865,
2.1267307261,
0.3603760993
],
[
-1.5235686869,
2.8960460395,
1.4143227377
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0861"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1989/MD_5204644910584241596351989.json | null | {"dipole-moment": 2.4357, "electronic-spatial-extent": 1134.5317, "enthalpy": -422.541671, "heat-capacity": 29.691, "homo-energy": -0.24568, "homo-lumo-gap": 0.21763000000000002, "internal-energy-298K": -422.542616, "lumo-energy": -0.02805, "polarizability": 75.25, "zpve": 0.158433, "hash": "5204644910584241596351989105410398390786716816878602629483573859884363564706796672856167137659858831355798639746697431801664626294426296509718363950457287", "id": "MD_5204644910584241596351989"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6603786657024841582949540 | 6603786657024841582949540052189695879590048985476852330501771796216366249700519088436966511820256090513865384865376970466524748460843170552583210316932748 | 2025-04-16T17:21:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.933682 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2225479842840514442843441 | 2225479842840514442843441063387948038580173582405725076237164846098085470226642318189953676769390394215951452208641262633033973764293493447381705224135338 | 4930298347467049462133066850445225701676450246019283451638871981990260922676870648033910241684631618040582122094431714361397400177791852681910185546187116 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0743865941,
1.9761782897,
-1.3088138286
],
[
-1.1006489179,
1.040078719,
-0.1077153271
],
[
-1.1625025652,
1.7978356854,
1.2284688583
],
[
-2.1194244157,
-0.1451874853,
-0.1213866545
],
[
-2.3810565833,
-0.6710618724,
-1.4376250211
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1486"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3943/MD_2841015877140202253143943.json | null | {"dipole-moment": 1.9804, "electronic-spatial-extent": 1047.4345, "enthalpy": -422.53481, "heat-capacity": 32.868, "homo-energy": -0.24035, "homo-lumo-gap": 0.21352000000000002, "internal-energy-298K": -422.535754, "lumo-energy": -0.02683, "polarizability": 75.25, "zpve": 0.155439, "hash": "2841015877140202253143943403896305776271216847910432247214872407684043930816561280922042493738615819625134403952273864086586793978237232716862584948974243", "id": "MD_2841015877140202253143943"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6604720590205886471789362 | 6604720590205886471789362227426659896697361236526949261663632803414955893692151791668996034065509377231704636559174550130688206668167044346147672328560882 | 2025-04-17T18:48:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.916176 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148086459063335802211192 | 11480864590633358022111927438899434994035928848599134356635441732091445800270458847446743272582222814819191584986259867851852427080833808639738675490631414 | 1924305598950748648340652807291534901671999575400006665485759307416283642573615499850803748767267371194068063111818923555867642450617166947853343906465063 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5711181778,
-0.502552279,
-2.5604818327
],
[
-1.8228232644,
-1.2120027288,
-1.2502255245
],
[
-2.3605669411,
-2.4978651088,
-1.4173433323
],
[
-2.3242380043,
-0.5657089275,
-0.0092261087
],
[
-2.269855235,
0.9613047967,
0.1204061814
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1478"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0453/MD_6987407974299447285880453.json | null | {"dipole-moment": 2.3326, "electronic-spatial-extent": 1109.6766, "enthalpy": -422.571456, "heat-capacity": 33.338, "homo-energy": -0.23387, "homo-lumo-gap": 0.22085, "internal-energy-298K": -422.5724, "lumo-energy": -0.01302, "polarizability": 75.91, "zpve": 0.156275, "hash": "6987407974299447285880453825841836708961240991052416969209665732717926099012761906822494329273343284775273015646835803352464834281689547116734814765941543", "id": "MD_6987407974299447285880453"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6615551630391762641981511 | 6615551630391762641981511333806796311105218822196709355803086975640092738121255786373650255811629807487740089496437709893925339531533405192382869964527447 | 2025-04-16T18:12:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.449265 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7528544936478591818718722 | 7528544936478591818718722184198429181028359456640008507265618148664521653669061583308337849756351841565986000526128745163554844019705562665526197496843226 | 1801510557849294283104843042517019991034239443855378823264229670500543584270296621203900440306757893006972248207149196139605010325880012781350572063292913 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2746939505,
-0.3896234601,
0.394888734
],
[
-0.9588105301,
0.1321115214,
0.7479400439
],
[
-1.7917027731,
1.0277948152,
-0.1663361966
],
[
-3.0799661369,
0.3403399764,
0.4188250704
],
[
-3.9200433661,
1.1169260241,
1.249964603
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2262"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9847/MD_1149999473697958520949847.json | null | {"dipole-moment": 1.9131, "electronic-spatial-extent": 1009.5116, "enthalpy": -422.520522, "heat-capacity": 30.101, "homo-energy": -0.24081, "homo-lumo-gap": 0.31715, "internal-energy-298K": -422.521466, "lumo-energy": 0.07634, "polarizability": 73.82, "zpve": 0.159223, "hash": "11499994736979585209498477386634242247765133781551951909028304910701913691937423259226020044446094552679663511586816674254068497960625393877727977330818219", "id": "MD_1149999473697958520949847"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6615612109111046791045952 | 6615612109111046791045952556016410545408108467060398940910381402054276891336908094543850843481513266085381301129999043113277850140118826646349982022050400 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.522809 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6377092434421419346247466 | 6377092434421419346247466362860377559521147278178149375962337735502285649914524927619083045128374612179736626404559706434613266478486832641025836247955311 | 12039499226398143765812260952645921561128803529402049012468290831463619519932481050990790527713426532970287954187667295994210369292739780779113731904872506 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8355395595,
-2.3059353668,
-0.6193262945
],
[
0.817203086,
-1.3911620947,
-1.2377437104
],
[
-0.1767811128,
-1.7861051663,
-2.3341345448
],
[
-1.4250373556,
-0.9264334002,
-2.155835165
],
[
-0.6740841073,
0.3058461634,
-1.6219053964
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3226"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6596/MD_1150109744875282098576596.json | null | {"dipole-moment": 1.7009, "electronic-spatial-extent": 944.7693, "enthalpy": -422.559906, "heat-capacity": 30.279, "homo-energy": -0.23193, "homo-lumo-gap": 0.32503, "internal-energy-298K": -422.56085, "lumo-energy": 0.0931, "polarizability": 72.93, "zpve": 0.158892, "hash": "11501097448752820985765961118983155305472031958942961485934490512421122112525194438547487432944329037027949121600472687602923718103767317121917286082056827", "id": "MD_1150109744875282098576596"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6627918904464082107814080 | 662791890446408210781408018248190403367507383542029349147998563404860758384411392980917812067999215264347101580036440713351324778385970697447631718462437 | 2025-04-16T16:45:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.926952 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1080391025046370073808658 | 10803910250463700738086586193398740779692051675997378660740839628060892700901765841246290132805753273354382473440922159718482712594834627758728424646266886 | 7083285166715003803990103372775383047598547701544833860995722165358374566998594819400668449336923656187899148673761516947188032550932960495064903842199553 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9175423664,
2.4175862587,
-0.3967135654
],
[
-1.1403523438,
1.1519053861,
0.1392849414
],
[
-1.9719623694,
0.0498452315,
-0.6295972889
],
[
-1.0475040621,
-1.0144397424,
0.0526154936
],
[
-1.5037725005,
-1.3037968462,
1.5040002844
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1851"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8288/MD_1210000580463154429408288.json | null | {"dipole-moment": 2.414, "electronic-spatial-extent": 1011.4884, "enthalpy": -422.573322, "heat-capacity": 31.487, "homo-energy": -0.23684, "homo-lumo-gap": 0.22077, "internal-energy-298K": -422.574266, "lumo-energy": -0.01607, "polarizability": 74.45, "zpve": 0.158322, "hash": "12100005804631544294082884815311038193553190464508764609025481046710444575043765447190838733616885702342666094081952589750237660307135586480823003197516615", "id": "MD_1210000580463154429408288"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6620721495995690759844049 | 6620721495995690759844049705441556842218756646155551141453006306950035604364735349908124673151846074756569827532390932757183833819785788641307877958373913 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.05811 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9225916550030723595703833 | 9225916550030723595703833102893312990347853655305428487263614788801098016458990447593851376662900739141382863798046158161800716713707698367739414149212876 | 9763540164364728035375961299069225068644230842548275445503871534781954726403646234802126575636895907419632992307339728239254405376306594156894091421324469 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0555891808,
2.3620665187,
4.6630771975
],
[
-1.4441392605,
1.8573604614,
3.3055216121
],
[
-2.6208204873,
2.3842973337,
2.5299342444
],
[
-3.4972576924,
3.1402998398,
3.3199074304
],
[
-2.5634821686,
0.9061659128,
2.8748045535
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2789"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5720/MD_1063785460408554621635720.json | null | {"dipole-moment": 1.6043, "electronic-spatial-extent": 1222.0228, "enthalpy": -422.466157, "heat-capacity": 34.867, "homo-energy": -0.20706, "homo-lumo-gap": 0.274, "internal-energy-298K": -422.467101, "lumo-energy": 0.06694, "polarizability": 75.34, "zpve": 0.154675, "hash": "10637854604085546216357202817806567479700782892323175029903322507440460874223354468670223213754889508955497280146595423143239428849861452220046121159166844", "id": "MD_1063785460408554621635720"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6638103846832639091796433 | 6638103846832639091796433023977230051696112143751702688232287458822302094143195498480393425452639361818836611320658030447058002967932862362680793864175860 | 2025-04-16T16:08:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.195238 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5427275556025668896706570 | 5427275556025668896706570336862991129356132975416133806826092377302639521291109718916708539262665662351123943076309291312154346054242834951934861221739588 | 2733180400329997738557937286342223341994506753462257420617307226297074833969049550579654923381519217579569493311230973554268245012478389879768765048285775 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2594036076,
0.2757220761,
-0.4454925498
],
[
1.0571167863,
-0.519164851,
0.5877310459
],
[
2.3987636748,
0.0058315001,
0.6733295822
],
[
2.7480167568,
0.3425788536,
2.0215067507
],
[
1.5012437671,
0.0637006427,
2.7965741787
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4466"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6388/MD_1119269739268364225236388.json | null | {"dipole-moment": 0.1837, "electronic-spatial-extent": 1160.1346, "enthalpy": -422.545075, "heat-capacity": 30.502, "homo-energy": -0.22773, "homo-lumo-gap": 0.24694, "internal-energy-298K": -422.546019, "lumo-energy": 0.01921, "polarizability": 77.85, "zpve": 0.157793, "hash": "11192697392683642252363887681039953598335187549899109599715722948883089116634866152262140972121003422228929250673051561338215812501245934404542018395495288", "id": "MD_1119269739268364225236388"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6638292678203174498449556 | 6638292678203174498449556159964398961297771383235553868531898953690665516517221970107671930605767846111408291169160664573094987254441565526287021858353744 | 2025-04-16T21:44:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.064632 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1155395223394411535509381 | 11553952233944115355093819691478075021857817527927894390278535697416118282416309092803183218821750553581165715599349429469910522053015555628938035852487495 | 11871314006471324755393057759969003452185337530878663172441246731433315801267845187847475355397419054779802054216160926394191712212541306657629062992438204 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4609869991,
0.2176685968,
1.0811759971
],
[
-0.749511406,
0.6728051841,
0.5439285331
],
[
-1.9436744374,
-0.2707307033,
0.4657660798
],
[
-1.872765446,
0.8065643103,
1.5003636304
],
[
-1.9345596989,
0.6507686496,
3.019836101
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3673"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4192/MD_7079805426498772922444192.json | null | {"dipole-moment": 2.3807, "electronic-spatial-extent": 1039.0341, "enthalpy": -422.505379, "heat-capacity": 30.717, "homo-energy": -0.23763, "homo-lumo-gap": 0.30751, "internal-energy-298K": -422.506323, "lumo-energy": 0.06988, "polarizability": 74.94, "zpve": 0.157882, "hash": "70798054264987729224441928549789908265425687902144462859731809498625443949420169884303941463144682481171025152775610090999229267444444884770130610085632", "id": "MD_7079805426498772922444192"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6638103380883016107274153 | 6638103380883016107274153005706894806641199620402085877899692805526232643498035740541690847510311722853200254793935662665502866764168324788343721493385425 | 2025-04-16T18:49:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.221823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1036458451627904887343375 | 10364584516279048873433759646595667041726777053419623836182841643395230716986366166934824093300897006217777898434109377254981238156950805551335927534633986 | 1618185497313723500172816368040764536268527902166766264798462324132545377795342091552535867308272154069535161853222550603250314756663658524037854684959003 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0845204361,
0.1981682108,
0.0963613857
],
[
1.5821612928,
-0.1360445484,
0.0797258719
],
[
2.0523161962,
-0.8784649013,
-1.1611590265
],
[
2.7628891158,
-1.9723551524,
-0.8758707948
],
[
2.8422193807,
-2.1901265022,
0.5984812995
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3462"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9908/MD_1973744394253669500739908.json | null | {"dipole-moment": 2.2824, "electronic-spatial-extent": 1061.6728, "enthalpy": -422.545844, "heat-capacity": 34.864, "homo-energy": -0.22294, "homo-lumo-gap": 0.238, "internal-energy-298K": -422.546788, "lumo-energy": 0.01506, "polarizability": 75.82, "zpve": 0.155316, "hash": "1973744394253669500739908828683241385157404521998808956746768115733623676241220488549067233363805725988956199256633136321186526356810353469335910654708696", "id": "MD_1973744394253669500739908"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6633111365009544056273126 | 6633111365009544056273126340337713555019326836958612876247565671613765676661144612590762164051590976443734022185051414808847821435780402001147246479196251 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.84501 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7522897305882265549026245 | 7522897305882265549026245375033873454147636210932815810007917221206927547765169559736403332409739651730193061803028094048142214168736633122396118500832626 | 8567242153388022622730359030504027169638317402580131871066065434118956044881599857871960732162193706038474515856982789510427345959138406823345521798108309 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.8211961892,
0.5566947524,
-0.0451574178
],
[
-3.6754264844,
1.0138661616,
-0.9535725417
],
[
-4.0665789497,
0.9350196773,
-2.4440775121
],
[
-2.4024795918,
0.2571052928,
-0.7056679553
],
[
-2.1492767051,
-0.8545035792,
-0.0108413073
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1286"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2612/MD_2783616608798599881902612.json | null | {"dipole-moment": 4.2983, "electronic-spatial-extent": 1242.8471, "enthalpy": -422.604507, "heat-capacity": 32.879, "homo-energy": -0.26628, "homo-lumo-gap": 0.23071000000000003, "internal-energy-298K": -422.605452, "lumo-energy": -0.03557, "polarizability": 78.1, "zpve": 0.156733, "hash": "2783616608798599881902612170021027463309608135673126503154838239156585597814927322114157365017445866493123611203347391164933499907306034693799156062281105", "id": "MD_2783616608798599881902612"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6609485664990562728372838 | 6609485664990562728372838332228175811155315273928825034065543878324723008530394200915473464715748640569336086782470167934208941388770039116413404027242108 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.916965 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1238844663658150909753454 | 12388446636581509097534548145719001367923917117694126611814905624212067786464650172932703285344589813819481376858926568928765486846325741485197528425793900 | 418617614075798748607166809428880765900120174241165470030937982204220231693872085309351102776512335048217639026944501235994420100731517562727289299299166 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.0533772698,
0.0324397793,
-1.76401823
],
[
-2.6102908003,
0.0139186623,
-1.3108140331
],
[
-2.2029711952,
0.7780037514,
-0.0595997889
],
[
-0.7726851041,
1.267108448,
0.0224692154
],
[
0.0958196565,
0.0119431586,
-0.1778789282
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2957"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7265/MD_8054754199097933879187265.json | null | {"dipole-moment": 2.4643, "electronic-spatial-extent": 1189.6347, "enthalpy": -422.571135, "heat-capacity": 33.63, "homo-energy": -0.23922, "homo-lumo-gap": 0.21964999999999998, "internal-energy-298K": -422.572079, "lumo-energy": -0.01957, "polarizability": 75.52, "zpve": 0.155708, "hash": "8054754199097933879187265755137793455927897840579939429801447986189155348321036364218068958011802191568771264353834590000774131746909280196597071833259715", "id": "MD_8054754199097933879187265"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6609955723616207059887818 | 6609955723616207059887818477942586794652964415692031705463998271060057684902724201998534702579699961338823606222562447385577524237302640462507979013969653 | 2025-04-16T17:03:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.519698 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1240574299251170493747533 | 12405742992511704937475338277522720836504528957743479587514163161331299192803320920562493684510420815231525930413444885819292827663342840795489875182776429 | 4462198125742704522986388577970395025341735167386820125373235634890102246824107255849666843021542272882541071480558327466439334751994907005632586846540569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1191938359,
-1.6103843553,
-0.0742390314
],
[
-2.0372463431,
-0.7034743704,
-0.6381154165
],
[
-0.7573682081,
-1.0862707787,
-0.0903133524
],
[
0.0240454544,
0.005828566,
0.1825763883
],
[
1.1939028096,
-0.0897635292,
0.4156569165
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3547"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0087/MD_7836752261432559053950087.json | null | {"dipole-moment": 4.7297, "electronic-spatial-extent": 1105.9274, "enthalpy": -422.593964, "heat-capacity": 32.53, "homo-energy": -0.25743, "homo-lumo-gap": 0.27088999999999996, "internal-energy-298K": -422.594908, "lumo-energy": 0.01346, "polarizability": 75.37, "zpve": 0.156855, "hash": "7836752261432559053950087134132487410009377104443407201107574313818098751243943302388235946919381247653853941925696269330048792089462199668122566191401753", "id": "MD_7836752261432559053950087"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6614655632624260441422704 | 6614655632624260441422704430644586635735789355479103647892740282887610248544635723969147842307203505319188848337526985215189262313642745011506341276903404 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.128997 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6420464824694318065151443 | 6420464824694318065151443208863772559210180528230835689710132257058763158009857295357146403172278816740104871390874846842501636474112787847662484400407425 | 3047520680518648806579156423647128592229661504197047204388304753666152815339921169298423334239402296210499561968768820481848150915566356899318795541923970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9323761284,
-1.5236575876,
-0.4704343451
],
[
1.2315044791,
-0.9065175203,
0.2834526769
],
[
1.7552919495,
0.2371482276,
1.151236832
],
[
1.4765046407,
1.5405846455,
0.4394947117
],
[
0.3555834092,
2.2485628735,
0.5682198006
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0771"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4485/MD_6332613846377181775714485.json | null | {"dipole-moment": 4.3424, "electronic-spatial-extent": 1141.6541, "enthalpy": -422.580277, "heat-capacity": 31.066, "homo-energy": -0.24585, "homo-lumo-gap": 0.23744, "internal-energy-298K": -422.581221, "lumo-energy": -0.00841, "polarizability": 77.48, "zpve": 0.158811, "hash": "6332613846377181775714485280735759308213791360612236894992459705735276192571003815386762718507514845071590954094725799952114918603540527360220923918184049", "id": "MD_6332613846377181775714485"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6613894279940938751354613 | 6613894279940938751354613260740677851312624956665540992919544576552864164938421649075687233830708899101295588019383991332547475817066909630008996638285595 | 2025-04-16T15:45:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.403659 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5652273133948392135010962 | 5652273133948392135010962805516057026445538801999532220278001990397772648646477579358860378683288872322783346504406737586176467414040275316457841703435132 | 6438875720692021164204330377762405591099152668727999624810193676696208582052611253277527765886406181684161293812934803653378699589980310677131433046738656 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1433349263,
0.1066426666,
-0.104144647
],
[
1.3627278142,
-0.011867632,
0.0751934705
],
[
1.73671417,
0.9780256776,
1.0090673563
],
[
2.2506299369,
0.0124584052,
-1.2057519004
],
[
1.7242835576,
-1.1820741278,
-2.0404202721
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1469"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6320/MD_2192375480096199268456320.json | null | {"dipole-moment": 2.2762, "electronic-spatial-extent": 919.8056, "enthalpy": -422.519427, "heat-capacity": 29.999, "homo-energy": -0.23903, "homo-lumo-gap": 0.30801999999999996, "internal-energy-298K": -422.520371, "lumo-energy": 0.06899, "polarizability": 73.1, "zpve": 0.158319, "hash": "2192375480096199268456320061034183718548122511766534156313329771174137641843889160148507936544518262545901861132734426060403688453538657332929599156626301", "id": "MD_2192375480096199268456320"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6610926451335996515726206 | 6610926451335996515726206108821523820307993162221048602106703087666145426924307890577478761621271959077138770813141166795238004488067974475504268648723599 | 2025-04-16T18:06:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.122157 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2450925916724566174769779 | 2450925916724566174769779945068799666034322863600609249478038187026924945524047305800619239987020107858120712410780799244319130253395706625745582495587669 | 5702979413147936421550299994186796751708949324133252444270324331127364681389385315140246861321510012022131623287530867052673640461618405422167149758583900 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.89176668,
-1.4326799241,
2.8525167867
],
[
3.1501984439,
-0.0538748235,
2.5771303703
],
[
1.9991235358,
-0.6576817531,
1.9828814488
],
[
2.0088980031,
-0.7995399133,
0.476485462
],
[
0.8249989348,
-1.6696595922,
-0.0229877629
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0472"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4349/MD_1191966993571882352344349.json | null | {"dipole-moment": 1.0407, "electronic-spatial-extent": 1211.3124, "enthalpy": -422.506466, "heat-capacity": 29.905, "homo-energy": -0.23262, "homo-lumo-gap": 0.32084, "internal-energy-298K": -422.507411, "lumo-energy": 0.08822, "polarizability": 74.49, "zpve": 0.157867, "hash": "11919669935718823523443493567663582796356460851874803711537112897813412767574346810661832005891945481995019513839313639824887623958439970894415904122168873", "id": "MD_1191966993571882352344349"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6610496028649901860686354 | 6610496028649901860686354306453946026847207479787694794119994040398072179039945977523859466824610769764587406366540987086932337080948317248332077852902067 | 2025-04-16T17:42:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.365772 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7733138238741512184632423 | 7733138238741512184632423857303282978925129434663873519008228456990731052034358479771733615077176778830017947075634040670856121210073352984498353847260755 | 2088143100360317139203529666117580711207396700195210375280930908614565824392596291871853513043393630499067605854330795288844238020606924608785248854814077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3356652348,
0.5528727339,
0.2667750543
],
[
-0.0562347182,
0.005984753,
0.2474273117
],
[
-0.4217941893,
-1.2718759619,
0.4005584834
],
[
-1.9089723596,
-1.4755471172,
0.3334329688
],
[
-2.335284198,
-2.4841890831,
-0.5482101873
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2544"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7866/MD_1596344558034310784337866.json | null | {"dipole-moment": 2.7088, "electronic-spatial-extent": 1128.5543, "enthalpy": -422.551857, "heat-capacity": 32.405, "homo-energy": -0.24162, "homo-lumo-gap": 0.2508, "internal-energy-298K": -422.552801, "lumo-energy": 0.00918, "polarizability": 77.69, "zpve": 0.15664, "hash": "1596344558034310784337866464309946953362772891979334949137810405984366843762395557770295063918590833274571575153694759930615213704049939570075505932224588", "id": "MD_1596344558034310784337866"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6617381672508007463304755 | 6617381672508007463304755465515914839975135944211106114066906246520692118250787378499637516789640563410325474821473339641561471536055929134425618649837664 | 2025-04-16T16:20:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.28167 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7186708944712193564707585 | 7186708944712193564707585708649234123395680677817093515906316686866181597152236649745488181234266625924249543410381057178300229767218767954399357306173850 | 464069530721389892564168035285620933181641557371580816648459529239080499399122311134888997081105179023577198746440628281066574054415105774890378238798285 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1514331524,
-0.1044619719,
0.1552331786
],
[
1.3552528693,
-0.0674068058,
-0.011931961
],
[
2.0021673414,
-1.0267415798,
0.8141505456
],
[
1.9762505462,
-0.1762885151,
-1.4335994558
],
[
1.2810641234,
0.8496882572,
-2.1512303945
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1472"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1839/MD_5667693185193095143211839.json | null | {"dipole-moment": 2.0746, "electronic-spatial-extent": 964.44, "enthalpy": -422.514272, "heat-capacity": 30.821, "homo-energy": -0.23691, "homo-lumo-gap": 0.30694, "internal-energy-298K": -422.515216, "lumo-energy": 0.07003, "polarizability": 74.21, "zpve": 0.157334, "hash": "5667693185193095143211839259508555870937398500196289084691286512764741719451530572463136314661810007031977590156447764487971369806395271054033831135852076", "id": "MD_5667693185193095143211839"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210594556614952785170869 | 12105945566149527851708692828892987317565572829758840951374084544205867159168449115989581130243325437603748999010567439450749713722905258898257184061623389 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.191355 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4256773122810352728796002 | 4256773122810352728796002320423108362394649998472600522280876395072061949560661958338043832981576036415996920029995397955030242942829508335297234615633757 | 6792851956991643225517267031794164840789590363296324469792521356024151255999311827104285652772586406466264963632287680953223970138104005644115197385452296 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0000068424,
0.0730561146,
0.1085969546
],
[
1.4767169463,
-0.0550231633,
-0.0695966805
],
[
2.1766568191,
1.1047683978,
-0.5403932681
],
[
3.3611498642,
0.7261987847,
0.2298542318
],
[
4.5097136919,
0.3427497614,
-0.697746337
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2258"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0349/MD_2996720062588590018720349.json | null | {"dipole-moment": 1.4185, "electronic-spatial-extent": 996.6975, "enthalpy": -422.510727, "heat-capacity": 29.978, "homo-energy": -0.2121, "homo-lumo-gap": 0.28679, "internal-energy-298K": -422.511671, "lumo-energy": 0.07469, "polarizability": 74.38, "zpve": 0.158298, "hash": "2996720062588590018720349687348786422003203834682636789475388975241766768601897145648216855857994145659150595521671619001532228624345375412402215769614694", "id": "MD_2996720062588590018720349"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1210766313983492538345705 | 12107663139834925383457052853266722981309809789447871476615061020411332443389277889897811730636794989099315197462511699863554726815629510802945421116698620 | 2025-04-16T17:18:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.028514 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3613321990971186265809462 | 3613321990971186265809462008335320818245398303473562529098101323329279836411588606012375418162133922126836951813980880090662943365403531742881490135962973 | 6947014207901535573340808264257628027702731005130527531151937238587531470944291295201482430497590101329156304138719479915227042354828688669300729130697905 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4236907103,
0.6597635783,
-0.1762758482
],
[
0.0685884686,
0.3048868108,
0.0639409436
],
[
-0.7838994269,
0.4596959475,
-1.1774000842
],
[
-1.9718515805,
-0.3359359568,
-1.2471025606
],
[
-0.910656417,
-0.6000311134,
-2.1822079136
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5705"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1021/MD_3939442535630247959051021.json | null | {"dipole-moment": 1.5319, "electronic-spatial-extent": 1260.9854, "enthalpy": -422.537366, "heat-capacity": 32.475, "homo-energy": -0.24296, "homo-lumo-gap": 0.26775, "internal-energy-298K": -422.53831, "lumo-energy": 0.02479, "polarizability": 76.24, "zpve": 0.156381, "hash": "3939442535630247959051021475380216996231537681330300080449686471296145128948009772251801323492867162982259073781819056205776803272752365863192709734725175", "id": "MD_3939442535630247959051021"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6635154261435514745196964 | 6635154261435514745196964474583341511390400110554791491281925610580930949823518882163489101008084383752517061508883952312914782983687260530234740713339256 | 2025-04-16T19:56:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.816564 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9703738588711757375156160 | 9703738588711757375156160338654569710113693643725543304827881515446477478370704615705815407824274932757984636287004642395203618589817724159278386847993652 | 4605899171610638354112474410334201642306215106639587727027924731469639663733764345510214250239737850090287355757527143310274993956523333358871497483896154 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9602463869,
2.2581597453,
1.1175004238
],
[
-1.0257680132,
1.1223633466,
0.1052279964
],
[
-2.15540516,
0.0414682344,
0.1975710633
],
[
-1.108176871,
-1.0927817392,
0.0450101791
],
[
-1.0962975998,
-2.4267496041,
0.813061122
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3907"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3197/MD_1191535932928077020663197.json | null | {"dipole-moment": 3.2378, "electronic-spatial-extent": 1231.262, "enthalpy": -422.529276, "heat-capacity": 32.211, "homo-energy": -0.23949, "homo-lumo-gap": 0.20959, "internal-energy-298K": -422.53022, "lumo-energy": -0.0299, "polarizability": 76.09, "zpve": 0.15573, "hash": "11915359329280770206631976023368420040358278974127375206190352383423965552242792528974931371624596405160794923332676447854372976123364338501661253661204921", "id": "MD_1191535932928077020663197"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6625596965088580136522691 | 6625596965088580136522691751501770111108694885339306925187372742046465611369363582563814454193775487358401172422243570460843711717994488228697809456267390 | 2025-04-16T18:44:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.596198 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3352323640583834703561725 | 3352323640583834703561725786561204496101374982247876815583941599948937489882878158586642035251294206628503203855665475918655402838864082041761586875021945 | 5244183974648306061642270474783329604694921012809557108467808052425107428885312129997500757840849338158726888049699860335956194531622909677702585973998068 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2129280696,
1.6094281047,
1.3826299774
],
[
0.2667989677,
0.5131855719,
1.0294046579
],
[
0.1235066879,
-0.7134927312,
1.5286060813
],
[
-1.0945401505,
-1.3446879296,
0.8685036557
],
[
-2.3872378286,
-1.0026215751,
1.6362062186
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2549"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3193/MD_6411772289271461240803193.json | null | {"dipole-moment": 2.2133, "electronic-spatial-extent": 981.5399, "enthalpy": -422.562324, "heat-capacity": 29.751, "homo-energy": -0.24541, "homo-lumo-gap": 0.25416, "internal-energy-298K": -422.563268, "lumo-energy": 0.00875, "polarizability": 75.03, "zpve": 0.159172, "hash": "6411772289271461240803193006160115388369857812784123820472976015158455987065733084727138937659448291038332628879901538414450362222413491624934144376361207", "id": "MD_6411772289271461240803193"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6626584010738743317416078 | 6626584010738743317416078985298694618648141568324810566588927058375579934723009586663268532648524316181461535166777564538950363350388676187647940553009952 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.465846 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4120336875394486136978369 | 4120336875394486136978369338921752174693410263653896655351587560479983697711584160711077566011350990233006331128619233894176449487837004913978234447720831 | 5925866230660508511552183002049557843843171553884691521945702980625787303419834692845907415930363979955840203868614711098956059527861740359976057380038189 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3156566693,
0.7171569526,
-0.6531285572
],
[
0.0595043002,
0.1158021487,
-0.1147411203
],
[
-0.2130143313,
-1.1577793767,
0.2013107
],
[
-1.622213775,
-1.3814581851,
0.7019028424
],
[
-2.3917534208,
-2.3805699963,
-0.1795258958
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5642"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5217/MD_6831147729621983965425217.json | null | {"dipole-moment": 3.8851, "electronic-spatial-extent": 1389.1636, "enthalpy": -422.588966, "heat-capacity": 33.925, "homo-energy": -0.2365, "homo-lumo-gap": 0.19557999999999998, "internal-energy-298K": -422.58991, "lumo-energy": -0.04092, "polarizability": 79.62, "zpve": 0.156043, "hash": "6831147729621983965425217934639005668719062348947004659596285216702546170076030693722340465018733110813363902899622727913805997587938926646128518534580445", "id": "MD_6831147729621983965425217"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211276390781866539240450 | 12112763907818665392404509729797857419491096211100583276066968238523316545961068182067570424186740003468173885781968774959299967995349559544684806758015254 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.355758 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3901428268397351224251290 | 3901428268397351224251290763543149816138479035478256750187806170681349882482564333009497992808306830061352251063586663863816746220414843163230486005979138 | 10066211399557873641308320746204292433373513905431564954382372236801333761350092714929702930041808261704067790564050379073084640575100127217878936967776714 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2468656454,
0.2790268678,
1.0662662049
],
[
0.1402046035,
-0.0952701577,
-0.073760217
],
[
-0.5342086525,
0.6793685192,
-1.1903975503
],
[
-1.1429176359,
1.9939251211,
-0.695030082
],
[
-1.2677279593,
2.934324077,
-1.7429064759
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0883"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4398/MD_9681710852873533460384398.json | null | {"dipole-moment": 2.8116, "electronic-spatial-extent": 1272.9065, "enthalpy": -422.549845, "heat-capacity": 31.528, "homo-energy": -0.24401, "homo-lumo-gap": 0.21821000000000002, "internal-energy-298K": -422.550789, "lumo-energy": -0.0258, "polarizability": 78.02, "zpve": 0.156983, "hash": "968171085287353346038439821606215798980193067412102980646573060714426777560013766612304985135442501564385949701448902623577062450275276728413659954899452", "id": "MD_9681710852873533460384398"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211202207923695254578802 | 12112022079236952545788021814642029539948617795283784636116856562685943734045639905092556938657630223335006291403992519505788564970344865288926251567956925 | 2025-04-16T18:43:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.738641 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6037286546500417834035884 | 6037286546500417834035884769514816380999072848148168762880912033981291800402582638364031764124478752480805136178005622267050802351350056321206480725288840 | 1793587576547303861181531704408619644517789854576824377073611784738118677358811339887894468550754976695061728908646777656815808464402982285227610890446914 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7178494949,
-2.5104949862,
0.0691390401
],
[
-2.1667362082,
-1.1370699068,
-0.2812825547
],
[
-0.7798962067,
-1.1615459933,
0.1256473933
],
[
-0.0398395613,
-0.0238710873,
0.0558955391
],
[
1.1597622316,
-0.0854103147,
0.1405352811
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3559"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3987/MD_1233915205318665602663987.json | null | {"dipole-moment": 4.9398, "electronic-spatial-extent": 1219.8721, "enthalpy": -422.601228, "heat-capacity": 32.922, "homo-energy": -0.25991, "homo-lumo-gap": 0.21567999999999998, "internal-energy-298K": -422.602172, "lumo-energy": -0.04423, "polarizability": 78.6, "zpve": 0.156781, "hash": "1233915205318665602663987529647633324249939039036689859481562107936165075961955815226124186478566214069756478984517974195844398164716484572667501936596572", "id": "MD_1233915205318665602663987"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211218280086528003744353 | 12112182800865280037443535821510793053746712339245768076214863088410187835401303510784920890297300963895431271805526713194176590872016318878175994331410249 | 2025-04-16T20:48:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.594429 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1233792583403234568519979 | 1233792583403234568519979854190006607702050875817760748898508311599854368378480822466677931346911988775075115224427931026450143730228904990450357595812779 | 7286850751192769421377246542404489887276549579719538461653748697483938603152421476049331733828878307617915212917945888023398635095692202741259574891290730 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.66269364,
2.0666195835,
-1.2517856074
],
[
-0.7124095951,
1.2671792368,
0.0538425355
],
[
-2.0175644491,
0.7886740422,
0.3630428208
],
[
-2.1490628848,
-0.5720524749,
-0.0613502459
],
[
-0.7525881103,
-1.1562059744,
0.0133215342
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4450"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5759/MD_1170107280214488880095759.json | null | {"dipole-moment": 1.9563, "electronic-spatial-extent": 1116.8184, "enthalpy": -422.559111, "heat-capacity": 32.246, "homo-energy": -0.24008, "homo-lumo-gap": 0.21678999999999998, "internal-energy-298K": -422.560055, "lumo-energy": -0.02329, "polarizability": 76.21, "zpve": 0.156584, "hash": "11701072802144888800957594814183014044636845682789464568255039272026347105313616373406701191334281057329413480116846501157435322023645715101606339226704775", "id": "MD_1170107280214488880095759"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211201235971328420027216 | 12112012359713284200272168418954641053481601821475938167498368919798553403652203071957915326817295263455454154600846806391390615561623895136296689675675611 | 2025-04-16T18:22:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.72634 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7335965262761955946017090 | 7335965262761955946017090976071950924204443009339642076035765395823097253819656754859324306988769758361375991645711620289550047356382481579153336558535592 | 10389987011261965688387102383156712430087619471740089882421976888430196024061000468439519082792128705855184272130681529865879953069843173175387166586615951 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5024921811,
-1.7773168723,
-1.3586870357
],
[
1.610812853,
-1.0041952294,
-0.6871380713
],
[
2.0025689154,
-1.3538887544,
0.7640387507
],
[
3.4066197143,
-1.4444837343,
0.4336574572
],
[
3.1577061726,
-1.1311928867,
-0.9464250401
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2358"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5978/MD_3631096986777589529775978.json | null | {"dipole-moment": 0.1669, "electronic-spatial-extent": 1006.8545, "enthalpy": -422.492944, "heat-capacity": 29.857, "homo-energy": -0.23962, "homo-lumo-gap": 0.29561, "internal-energy-298K": -422.493888, "lumo-energy": 0.05599, "polarizability": 74.19, "zpve": 0.157454, "hash": "3631096986777589529775978448829414241327129769404458814345589853649725890787033351308529826094795972822254221372569477900778504304246678811088614801359779", "id": "MD_3631096986777589529775978"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1212466871605919681050780 | 1212466871605919681050780325345225403257311512258598244743089150816092649488860262757435335678827488095444693523270559397490420401702991902744804923721381 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.514917 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1770812509743387332603909 | 1770812509743387332603909774945635645379905330538718587116832175483199866123252841380114352300405736634493167237220452257168722749413020438126843249834215 | 10369863611411554638899983721647803535090482364585600134360376156367443547587943361748259046741453557536725735618720302971011071243170102095149154073117815 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3862924633,
0.1746738503,
0.6210594289
],
[
-0.0373894593,
-0.1522179253,
0.319001123
],
[
-0.714563561,
-1.3027680225,
0.3985327574
],
[
-2.1594980064,
-0.9676507033,
0.0467169024
],
[
-2.7825734713,
-0.211169835,
1.2582245021
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4159"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0848/MD_2105573753323995017400848.json | null | {"dipole-moment": 1.856, "electronic-spatial-extent": 997.6559, "enthalpy": -422.558717, "heat-capacity": 31.077, "homo-energy": -0.2377, "homo-lumo-gap": 0.24827, "internal-energy-298K": -422.559662, "lumo-energy": 0.01057, "polarizability": 74.78, "zpve": 0.158491, "hash": "2105573753323995017400848169873992390803063822365536717185577086517026190364004162857898799185944197935426533906198355731701474838069155435552214175824393", "id": "MD_2105573753323995017400848"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1212420360592642391710505 | 12124203605926423917105057239939585884740679544795570822646191387232803918091489500973318224338021274991055622945751073306793869183036210440532954197785020 | 2025-04-16T20:10:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.689125 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1143761277938997691938092 | 1143761277938997691938092728537579954509736933973531916309906055477709690896786124020629480985954137292519966169045342034179200745722100953569463029192208 | 3623523440298292767756876443293733269298335390123106415073415095892198898057661860645410395646975366309205015918973457007554718453227584291728962850742803 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9118579984,
2.9381295457,
-0.5852903389
],
[
-0.4988549836,
2.5658653088,
-0.2125385298
],
[
-1.3243921331,
1.9838797383,
-1.2184053239
],
[
-1.0011916939,
1.1810891589,
-0.0725584238
],
[
-2.1192541745,
0.7703251686,
0.8749356002
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3754"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6805/MD_1308617891273200477806805.json | null | {"dipole-moment": 3.266, "electronic-spatial-extent": 1146.7549, "enthalpy": -422.562898, "heat-capacity": 32.352, "homo-energy": -0.23973, "homo-lumo-gap": 0.20489, "internal-energy-298K": -422.563842, "lumo-energy": -0.03484, "polarizability": 76.37, "zpve": 0.156289, "hash": "13086178912732004778068056480922359919436407356729039608745327194435700464743733032654419530482821454859275720273750756842987755818853394401433705467313963", "id": "MD_1308617891273200477806805"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211157474920919848166527 | 12111574749209198481665275329996068114355439154449386243894298016712895065651441143337762203129603303658673991900708271506117219615481456057362878781410793 | 2025-04-16T16:25:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.570646 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9451579954356063627393204 | 9451579954356063627393204452149079489839537152602402698656663264024568834647854451996261661335485785222644588672677181853328185428720628856041921240664164 | 7961986340144332177765825204071891358660148698542695306884801176253265755223404123519753550299862505705090005299904296567127002120183154022299765612604402 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0995200058,
2.0029242491,
-1.1016520202
],
[
-0.9556576579,
2.1998289881,
-0.0952949858
],
[
-1.4297210127,
2.0847728516,
1.3984078767
],
[
-1.4210697728,
3.6346939419,
1.4849356944
],
[
-0.6047831229,
3.6928735424,
0.1652827411
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1702"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7275/MD_1159874561960718884777275.json | null | {"dipole-moment": 1.2768, "electronic-spatial-extent": 1160.4855, "enthalpy": -422.556367, "heat-capacity": 33.984, "homo-energy": -0.2452, "homo-lumo-gap": 0.15245, "internal-energy-298K": -422.557311, "lumo-energy": -0.09275, "polarizability": 76.05, "zpve": 0.154635, "hash": "1159874561960718884777275465517164871890712451583958695036125032112639366060687434388927756349027521524305153446611282945796603359230419479111743508342575", "id": "MD_1159874561960718884777275"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1211673008304138349794749 | 12116730083041383497947492478815423210383299983534484692329820981012497684982399258625302846828701996351224137134357114080737389424847665654483318052981861 | 2025-04-16T18:14:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.862407 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1316366992847823118462834 | 1316366992847823118462834544898506930145350734113111741272637524346305284520077879736763463039748023122260910400372623780941025924865991489799990927418807 | 12333349318356755428254370094107287855739732763715844924261897561249493515931474174106480627861505451577782127697119990359371592915457370632212792244254211 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8399726605,
-1.8488075255,
2.2953400629
],
[
-1.7828902937,
-1.427752102,
1.3138415343
],
[
-1.1326588902,
-1.3557395836,
-0.0825640825
],
[
-0.1698619459,
-0.1854375776,
-0.2027469359
],
[
0.9600812698,
-0.3180743462,
-0.6115986578
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3571"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6795/MD_5437529959247792962936795.json | null | {"dipole-moment": 3.1407, "electronic-spatial-extent": 1079.4156, "enthalpy": -422.569243, "heat-capacity": 31.94, "homo-energy": -0.23958, "homo-lumo-gap": 0.21939999999999998, "internal-energy-298K": -422.570187, "lumo-energy": -0.02018, "polarizability": 74.24, "zpve": 0.157687, "hash": "5437529959247792962936795508749353684839579415383670404343913329303414031985639283360065856190631496470852327124992973430348121920921849252999639650785052", "id": "MD_5437529959247792962936795"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1212819703862420291302066 | 1212819703862420291302066588427523734388684848455085317973803801141033036493591750570954093803427761634364092349232213734234300326189832709613330005727310 | 2025-04-16T15:41:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.565013 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6672272214729798069581632 | 6672272214729798069581632792534854237480344876265463777539104319425062539352173572338556043809665849404433496585552720828582220946922373081119426459385313 | 3874869288656304816993745842026911853942523663818187106759004573963886129961451781360825247364912332410571025014762737600564287043784368591374529369515924 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.5566016769,
-1.1180649395,
-1.4217406496
],
[
3.4871916312,
-0.4516487391,
-0.620776006
],
[
2.1572696404,
-0.6363352322,
-1.0817589409
],
[
1.4580779364,
0.0619033354,
-0.0483279086
],
[
-0.0301255486,
-0.0934872912,
-0.1555658561
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2112"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7263/MD_6316406463223866894457263.json | null | {"dipole-moment": 1.436, "electronic-spatial-extent": 986.2269, "enthalpy": -422.560933, "heat-capacity": 31.05, "homo-energy": -0.23219, "homo-lumo-gap": 0.3229, "internal-energy-298K": -422.561878, "lumo-energy": 0.09071, "polarizability": 73.66, "zpve": 0.157134, "hash": "6316406463223866894457263840427828380843867957372747314181355219734393771835059934281655053672206882881328062002467188447551567442934683938171411962175536", "id": "MD_6316406463223866894457263"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1213098087232177213291612 | 121309808723217721329161216040080399721688813143057395824199396106659851468276433765933657296696008770899305695618258468585061813306010817060207993675398 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.888366 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8924857627526438142284103 | 8924857627526438142284103380857154515959837649027838569682921966934122007240999734136641588984625791635809247928180419673203389028465451542303999702455454 | 1486340200359513769464450782080088793437328360780025626521586489156402201327563547841871653658127774952187500438665976132954182812610690372696868400835102 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.1090325358,
2.0373204988,
1.0148107015
],
[
-1.0664576034,
1.0445779964,
0.0231080105
],
[
-2.1771127684,
-0.0612869706,
0.0399309438
],
[
-2.993978371,
-0.2082294816,
-1.248860959
],
[
-2.0036372475,
-0.8233878148,
-2.259023371
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3426"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3416/MD_1244328185863266121253416.json | null | {"dipole-moment": 2.4376, "electronic-spatial-extent": 1121.8925, "enthalpy": -422.569914, "heat-capacity": 31.412, "homo-energy": -0.24053, "homo-lumo-gap": 0.20940999999999999, "internal-energy-298K": -422.570858, "lumo-energy": -0.03112, "polarizability": 74.96, "zpve": 0.157625, "hash": "12443281858632661212534167171742462790681714600657467072862189655138113757605782925947870650089625743466871762367675840815274423702559194768376403729092837", "id": "MD_1244328185863266121253416"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1213179615262799740964240 | 12131796152627997409642405689697006416020451622931862130482536214901142480675629702323964662929110244408872731371618688293044619056965968781189683499635435 | 2025-04-16T20:16:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.106238 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148387117814111710979428 | 11483871178141117109794285533078725391895768221554852088656939841279756028927623056365571773267911502062254421121525629018951876647810875506188489736666938 | 12330595315410575176615546276314276541693031701951015850754004824678152118391021705762018521425792395621094231901909555280257254073166631615694711639634035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5812765299,
0.4208106269,
-0.3984385905
],
[
0.2441570148,
0.1311646247,
-0.0515629582
],
[
-0.6908835268,
0.4422390312,
-1.22617358
],
[
-0.4429685545,
1.7732008356,
-1.6786279905
],
[
-2.1655133895,
0.2218751377,
-0.9028367106
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4772"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0053/MD_3016686843040636040930053.json | null | {"dipole-moment": 2.4607, "electronic-spatial-extent": 1261.0478, "enthalpy": -422.502229, "heat-capacity": 36.624, "homo-energy": -0.24772, "homo-lumo-gap": 0.28034, "internal-energy-298K": -422.503173, "lumo-energy": 0.03262, "polarizability": 77.83, "zpve": 0.15466, "hash": "3016686843040636040930053999925460541563638605945648301123959532888762994571875513409558690968969941433948444257716413995816715661973462189818478464749673", "id": "MD_3016686843040636040930053"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6623032156440118273267496 | 6623032156440118273267496679090212286194405911909813776005421465874735803460195843230100607226375443637482069957535143938797107708055334339790307136848201 | 2025-04-16T20:56:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.12008 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1015215367639158663703952 | 1015215367639158663703952110678041805462650028661029290191400595335453019678306431165857848840619889284245920869132876003857771751297101511315167820662739 | 9546737918661445152772256627130868910026063773508887923231403511027332798960970725933815543596085763145251197511538508238997753159051827532810628981766512 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7283786877,
-0.478639627,
-2.5192440933
],
[
-2.1688911706,
-0.8394932389,
-1.1092917903
],
[
-3.2971290725,
-1.862313562,
-1.0883980021
],
[
-2.2027824895,
0.1432109985,
0.0260225453
],
[
-1.0754712364,
1.1767472828,
-0.0742033218
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1429"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4559/MD_7105529452751652277794559.json | null | {"dipole-moment": 3.4877, "electronic-spatial-extent": 1096.8097, "enthalpy": -422.54075, "heat-capacity": 35.471, "homo-energy": -0.23208, "homo-lumo-gap": 0.22031, "internal-energy-298K": -422.541695, "lumo-energy": -0.01177, "polarizability": 76.72, "zpve": 0.154108, "hash": "7105529452751652277794559510516983962976828210086420235869048747179929501151081843571467870393713509401464177651660542281796462759697218298258759165914934", "id": "MD_7105529452751652277794559"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.