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_1253976489396122744292277 | 12539764893961227442922771969183046250939283018067819001084323141928678760811059033332434151552186831803809660688946012013104915690422522875609680763977564 | 2025-04-16T16:20:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.139346 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2714398016276431196966681 | 2714398016276431196966681394919270750137700530717169027935407298219390780905834186815006882527348834313317741347321156022774024731028621912489157278151646 | 10092203651350681902603373900874885709127642495886186284305941543196512878338563409006594616819900945492305568286170592412803584093123397811837479671163338 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9573024839,
-2.7433091332,
-0.088124143
],
[
-2.677737233,
-2.8905604598,
1.2431884316
],
[
-3.1200011216,
-3.962389838,
1.6065633688
],
[
-2.8411822899,
-1.6871793806,
2.0903887275
],
[
-2.0131547621,
-0.4246524672,
1.9896312087
],
... | [
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_3860"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6349/MD_9571040009951114587236349.json | null | {"dipole-moment": 2.7064, "electronic-spatial-extent": 1222.9187, "enthalpy": -422.541583, "heat-capacity": 33.909, "homo-energy": -0.24202, "homo-lumo-gap": 0.22518000000000002, "internal-energy-298K": -422.542527, "lumo-energy": -0.01684, "polarizability": 76.82, "zpve": 0.155361, "hash": "9571040009951114587236349314633369747771770789886711512951913622692146835498519392736965786588967669271174901526242588400861952878362782793747509725895480", "id": "MD_9571040009951114587236349"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1253788868478161732928813 | 12537888684781617329288137736207989322120469124003008782003740661742657032586178189031336675460916771625233484726845043474805320881508732487294224032280525 | 2025-04-16T15:18:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.493438 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1274853550708728198865291 | 12748535507087281988652911770664619567670122080679471234192349675266285828182557935554261327183001775682677904900565931412472087188911780415895796091377800 | 10589066246578014468382287019445154197497326509195522571841127937095843056986457997035632944400182500410699171847861730620376032168834173710051569746812986 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3022597538,
-3.0918387892,
4.8762270419
],
[
2.0771922707,
-1.7229635105,
4.5180944189
],
[
2.9909615939,
-2.4862996295,
3.7286639329
],
[
2.585042793,
-2.7724917226,
2.3168283501
],
[
2.1126296553,
-1.6577917188,
1.417117276
],
[
... | [
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_0454"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2586/MD_9494843110725003398832586.json | null | {"dipole-moment": 1.4917, "electronic-spatial-extent": 1370.724, "enthalpy": -422.481145, "heat-capacity": 31.575, "homo-energy": -0.26075, "homo-lumo-gap": 0.34845, "internal-energy-298K": -422.48209, "lumo-energy": 0.0877, "polarizability": 76.15, "zpve": 0.156052, "hash": "9494843110725003398832586112721269488488300306697410045777303680844567519356652326562988919100550285368138882365392795578604922741973168349896437327942161", "id": "MD_9494843110725003398832586"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254015765112735089531695 | 1254015765112735089531695953373522226898925993348813549069896069005471416624391756363245003282362071130196544417771997179372156153733352228631287059182451 | 2025-04-16T16:56:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.679691 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5338578860795928599486332 | 5338578860795928599486332662558802970818717820794539949514974041705223243043958688062854943022882406751481659254645625544896000016970374791552282303888011 | 9468794227484767408878453054338772648705366884007488135834779530449757330447426390254004476163938514487194944412440232417392037503461412091804970385270231 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0315326572,
-0.190873434,
4.372814658
],
[
-0.6461217022,
0.6925022971,
3.3141249805
],
[
-2.1353622742,
0.7297141552,
3.0704007263
],
[
-1.2255706707,
0.1767018391,
2.0010605375
],
[
-0.7395669462,
1.0551344655,
0.8437116097
],
[
... | [
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_3154"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2771/MD_5883747705813203721812771.json | null | {"dipole-moment": 2.3358, "electronic-spatial-extent": 1042.7759, "enthalpy": -422.527412, "heat-capacity": 32.111, "homo-energy": -0.25215, "homo-lumo-gap": 0.31639, "internal-energy-298K": -422.528357, "lumo-energy": 0.06424, "polarizability": 73.78, "zpve": 0.156936, "hash": "5883747705813203721812771319272878185065547987902783722477473131974907521665181372724989258180624006939606313410288462280100896439839472572823307126574454", "id": "MD_5883747705813203721812771"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254069161412065099024679 | 12540691614120650990246791413649336913379532593322522523978309071010395523332282307000907154331934080714267061917393251520558378236742554068709498397169469 | 2025-04-16T17:06:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.422607 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6034743829805848693835602 | 60347438298058486938356029645334699336327679546510029656314675823896836551822776498921133460492373381072445136854595317338718021714026063611643011169987 | 10362565509395476861989865776176899316091065335122568956002008307922413751627296230690842893213069593625530947878224891850879952924838294412602210890406569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7208049513,
1.3468812849,
-2.3265518695
],
[
-0.8471951818,
2.5959893038,
-2.3463526424
],
[
-1.1986343864,
1.9320348638,
-1.0562054129
],
[
-2.0680896125,
2.5551108999,
-0.1094252821
],
[
-1.2900623515,
2.0281042586,
0.9879630646
],... | [
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_0395"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1653/MD_1215769875405332181281653.json | null | {"dipole-moment": 0.224, "electronic-spatial-extent": 1092.978, "enthalpy": -422.479769, "heat-capacity": 30.874, "homo-energy": -0.2336, "homo-lumo-gap": 0.29225, "internal-energy-298K": -422.480714, "lumo-energy": 0.05865, "polarizability": 74.77, "zpve": 0.156272, "hash": "1215769875405332181281653559651016551418626743391506521704968804009648857778218047505342607658699652575757768359469211918085554375654513457316176713254027", "id": "MD_1215769875405332181281653"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254219929212654635203358 | 12542199292126546352033588568970823910161057476531592115214699068153401874512035157341484346958327975632488179750654234898688367183116136586538846357578945 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.275947 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1102762238086151094179204 | 1102762238086151094179204515170402358225679685937392719730565268467461128587728432302103487195694586844228741990838783133111294682840625872428583839292446 | 9890239983378998806314662615991653523586057160066654211030310393301393659103521120850543175379288520602571753940460334432182334818777730544305870266000763 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6914633116,
-0.5762452479,
0.4779441916
],
[
0.7000628249,
0.6762053548,
-0.1648519347
],
[
0.2801474526,
0.5739952316,
-1.622329736
],
[
-0.732888104,
-0.4567381702,
-1.8336497092
],
[
0.5769947055,
-0.6392084276,
-2.3998004364
],
... | [
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_5166"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7920/MD_8250205902899151359997920.json | null | {"dipole-moment": 2.2387, "electronic-spatial-extent": 1152.3893, "enthalpy": -422.549223, "heat-capacity": 31.543, "homo-energy": -0.24571, "homo-lumo-gap": 0.2426, "internal-energy-298K": -422.550167, "lumo-energy": -0.00311, "polarizability": 76.24, "zpve": 0.158073, "hash": "8250205902899151359997920289416245276219514760713566281268239502246415171972966130793399093306828486533462945180779990731288224361092987064170561991352598", "id": "MD_8250205902899151359997920"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254158827827060406948442 | 12541588278270604069484424458003920201088131180766227897063489840165748762607008753493869903888459596629490087902769037298535235049642361206364193701365516 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.836628 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1898498391298987288777061 | 1898498391298987288777061269862478687476685226559824998782623281302126108949782728894829567487724695982229671951033936025327003032035705867734045474469050 | 5396976577316532788884969381861833424234008417004988534384304817603502899006418570355087388458512503206382169829840699249322169451417202691960507880878473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0443834063,
-0.595604767,
-0.3631545681
],
[
1.4622255385,
-0.1822314527,
-0.0744904381
],
[
2.1682617104,
-0.6790458671,
1.2220527687
],
[
3.394856771,
-1.0347801263,
0.3656467607
],
[
4.3669214555,
-2.1139958532,
0.5406291649
],
[... | [
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_2344"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6084/MD_3680292667959172938476084.json | null | {"dipole-moment": 2.6347, "electronic-spatial-extent": 1098.8048, "enthalpy": -422.495771, "heat-capacity": 31.66, "homo-energy": -0.24395, "homo-lumo-gap": 0.30656, "internal-energy-298K": -422.496715, "lumo-energy": 0.06261, "polarizability": 75.33, "zpve": 0.155752, "hash": "3680292667959172938476084131451731035601884831071446234289463091099290821257024622377382267313545762138469938796521342827866940796599408328797656510435595", "id": "MD_3680292667959172938476084"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254928253299497577630718 | 12549282532994975776307182466681227180846256286599805127404072595621749753614796184474029781673750227750670179629450982994780412585920117228060972181095712 | 2025-04-16T16:54:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.210249 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1072331580444175234519982 | 107233158044417523451998253504815467487519499274705684728891163136569434046569094187418365748571381298402669172869257884845232302842157819296232299668013 | 8551844841225780226832907941218155225011513878412382449545516965161605000783746164112206534018062232929754228856374850239146523839628566944931436784966534 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.7420928594,
3.0049752593,
-0.7329213291
],
[
-3.0183981229,
2.0647317847,
-0.5488566254
],
[
-2.1678186826,
0.9017409494,
-0.3322580743
],
[
-0.8585082167,
1.3144764633,
0.0051354383
],
[
0.0098512259,
0.2220800102,
0.2293474305
],
... | [
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_0096"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9700/MD_1325397836831932820499700.json | null | {"dipole-moment": 1.2212, "electronic-spatial-extent": 2159.0957, "enthalpy": -422.466891, "heat-capacity": 34.816, "homo-energy": -0.25735, "homo-lumo-gap": 0.28945000000000004, "internal-energy-298K": -422.467835, "lumo-energy": 0.0321, "polarizability": 79.68, "zpve": 0.153653, "hash": "13253978368319328204997008023088873449970242927034150852530780141338137702579998435040351525324026197525788478470305817866590950274945124216114144258974565", "id": "MD_1325397836831932820499700"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1254978985265265251001637 | 12549789852652652510016373661521167876640399584353770764260966602605605710764621685528375798705496947267543202535371054633339767346907624242065525837925009 | 2025-04-16T18:13:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.337989 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1267208349511350115202675 | 12672083495113501152026757605534672260815738073846794206473949852847978166359269602266868102271888114957668697798597671507697082047717954210577585181126087 | 784656620074552067018530919438165246360429037274882486049165889519306249232313211106121360196450146915362709741876255362848559487178392239542898028723617 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4360383431,
0.1957068583,
3.0332018964
],
[
-0.8123583342,
0.492047893,
2.1990441576
],
[
-0.506282778,
0.9080830806,
0.7612688995
],
[
-1.7824225831,
1.2217324216,
-0.0386331402
],
[
-1.5149145614,
1.6802910915,
-1.3953588583
],
[
... | [
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_4808"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3089/MD_1269795415206798190823089.json | null | {"dipole-moment": 2.1783, "electronic-spatial-extent": 1365.199, "enthalpy": -422.544778, "heat-capacity": 36.258, "homo-energy": -0.26605, "homo-lumo-gap": 0.27731, "internal-energy-298K": -422.545723, "lumo-energy": 0.01126, "polarizability": 77.68, "zpve": 0.153587, "hash": "12697954152067981908230895116596063679937030877238327683447291955816383160302804609750792924433615957465811714106866921551990215263019797538427766370560270", "id": "MD_1269795415206798190823089"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255527821463385348586410 | 12555278214633853485864108862783860435617990241998841701617148895415750664107087918136939714712164770342417414410760044676971664819639436873017874920288516 | 2025-04-16T18:47:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.780808 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1172760731694419135121054 | 11727607316944191351210544379768349850727731332245072136427663467743939607161736331721628328915251938200932400501649458927903783499517779448039668344359737 | 9853738056265807713429314183951835831177258439562364660817045305456622741715054776211007618569132250535383247716028389141399266219348083904522050026955176 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4577334134,
-0.3109256053,
1.4255935434
],
[
0.3057159886,
0.5019899724,
2.0344987092
],
[
0.4762487983,
1.7809162303,
1.3388664702
],
[
0.0090667753,
1.0407545383,
0.1829935331
],
[
-0.910398763,
0.2067477824,
1.109591839
],
[
... | [
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_0236"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6915/MD_1048875853410371384056915.json | null | {"dipole-moment": 1.8393, "electronic-spatial-extent": 916.0241, "enthalpy": -422.534514, "heat-capacity": 27.173, "homo-energy": -0.23522, "homo-lumo-gap": 0.31595, "internal-energy-298K": -422.535459, "lumo-energy": 0.08073, "polarizability": 72.62, "zpve": 0.160983, "hash": "10488758534103713840569159642811409178821813066542809547283109739435059886366215508957411271746299693828361978934167310108354429135529273012358401339578625", "id": "MD_1048875853410371384056915"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255611401998729646780459 | 12556114019987296467804590503300302809840344192751624781636630468306572196011228924185758925502263670821623934237006154443187192693965636693137021466273770 | 2025-04-16T20:33:21 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.208191 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8050228154694014785800673 | 8050228154694014785800673605173059037358531774144123219174295877813820839779379614279868299250881599383669395119888663813464136268126269665350055413427111 | 590354555948837133258855165351741239487656761519535592441833362216465823415541778915558260696699870669358826694172784393718930659892775785181740352723779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0425713355,
-0.2023527099,
0.0972135557
],
[
1.465481972,
-0.0579677783,
-0.1030531512
],
[
2.1777295174,
-0.5906084054,
1.0255171508
],
[
1.9750526818,
-0.6618265625,
-1.4004326726
],
[
2.7562102441,
0.1659032284,
-2.0944077837
],
... | [
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_1490"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6592/MD_6210115303133193920266592.json | null | {"dipole-moment": 1.9695, "electronic-spatial-extent": 1026.3334, "enthalpy": -422.546122, "heat-capacity": 32.283, "homo-energy": -0.24774, "homo-lumo-gap": 0.2556, "internal-energy-298K": -422.547066, "lumo-energy": 0.00786, "polarizability": 76.25, "zpve": 0.156722, "hash": "6210115303133193920266592045769140194132570855799170277309958629855502432302937688198944609566122468734025209310491113872204580608926475184458867836013445", "id": "MD_6210115303133193920266592"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255617710501853057900221 | 12556177105018530579002210127827644380578318164322366093444464047344491309063129601464018105642422739621195792379938325467197655627417861559304069697698044 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.002173 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3300649590703355640920441 | 3300649590703355640920441699695613817294513268266161140772656542294646865819959675292015287447078786407949636400599980957906100540232096681623562596286376 | 3270537480803768798379999751242497051898716511475568480958541610511922460191070748279907121516171358519179603695925039726339836360200735930977076576488841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7520723223,
-0.0560481359,
-3.1239721215
],
[
0.7149265034,
-0.8420858773,
-2.3788665528
],
[
-0.5964017204,
-1.3832213147,
-2.9762566493
],
[
-0.484029944,
-2.647545699,
-2.0597355299
],
[
0.7809692889,
-2.0434728424,
-1.4716713473
]... | [
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_2305"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3180/MD_1141902719691090898933180.json | null | {"dipole-moment": 2.7214, "electronic-spatial-extent": 1064.3669, "enthalpy": -422.538257, "heat-capacity": 33.4, "homo-energy": -0.23421, "homo-lumo-gap": 0.20041, "internal-energy-298K": -422.539201, "lumo-energy": -0.0338, "polarizability": 78.08, "zpve": 0.155597, "hash": "11419027196910908989331805842604255946865657646692565254227636741740776247239685146078741754039507711505321443763111519402420167855254905474920427586409518", "id": "MD_1141902719691090898933180"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256360000228559352126527 | 1256360000228559352126527465278347114343283645572968427711551073497966118789034210502052200682511124844037785967466150424405662645876615047764655287126679 | 2025-04-16T15:40:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.936857 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025066754661408202283138 | 10250667546614082022831388675035166795214535023778802471572152366449826781230981857579790892935456025289225619438191617636270059513787180098717552846501908 | 4541190288339149620738871821258876388350662001383907251162851276014696156193924418811389712802459718838799894587259207198297833757505259162751488434907397 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0012638374,
3.9931195785,
-2.1375176909
],
[
-1.7628667501,
2.8438763935,
-1.7973782494
],
[
-3.1710833198,
3.1171610095,
-1.3237018577
],
[
-3.4976643667,
2.3666590977,
-0.272870792
],
[
-2.3731092727,
1.4484596625,
0.1446291397
],
... | [
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_3500"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2218/MD_1160258052712130097022218.json | null | {"dipole-moment": 2.6582, "electronic-spatial-extent": 1401.6492, "enthalpy": -422.569791, "heat-capacity": 32.918, "homo-energy": -0.24754, "homo-lumo-gap": 0.22597, "internal-energy-298K": -422.570735, "lumo-energy": -0.02157, "polarizability": 77.45, "zpve": 0.156001, "hash": "11602580527121300970222182557693121100395499619623214784476728032065323488428364931339964988701673179727148330246469103931529782181795262403683974282166451", "id": "MD_1160258052712130097022218"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256384772974882163045256 | 12563847729748821630452565349658581880847366786192629189210901107547061369887078793228990966637273945342932357285509319639769547801314221661903777912567016 | 2025-04-16T16:33:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.714413 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9185240725967587319020333 | 9185240725967587319020333152229003103566164377995457849424612119885356900839229579917859799292922367147753261912804875299773731897056443147309416738920856 | 11197457252313307649475503546960935285374070089480682297538766035515123245814894601498088974706530355153713374273811036114453774713395454945201641579229926 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3720563526,
0.039221408,
-0.0373273419
],
[
-0.0419718974,
0.0666416842,
-0.0069767
],
[
-0.566918092,
0.6456437343,
1.144169148
],
[
-0.4571065822,
-0.13115824,
2.4848459879
],
[
-1.9876498013,
0.0547441378,
2.7069854348
],
[
-... | [
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_5272"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6377/MD_9936166078145957541676377.json | null | {"dipole-moment": 3.2707, "electronic-spatial-extent": 1163.5449, "enthalpy": -422.526399, "heat-capacity": 32.591, "homo-energy": -0.23822, "homo-lumo-gap": 0.21797999999999998, "internal-energy-298K": -422.527343, "lumo-energy": -0.02024, "polarizability": 75.92, "zpve": 0.155317, "hash": "9936166078145957541676377935439612153870574396947269776201760722427860710277753743957552285840439271200918648642596746266635362161026145066442157957199972", "id": "MD_9936166078145957541676377"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255907592961155872065406 | 12559075929611558720654066033654879018160515266260848626337854904377895062886058774120948795492414021668051904717791462227542780106992471172835487629394476 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.441401 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1039575045572494353209223 | 10395750455724943532092237924637596803990547420749075338501321252705640504795836157244125894177034491055028755078240779737413993258826894042258815555515086 | 11646041537877256824667478763692884203056206947911094643399597266970384630337642504590661102125946857166659449866867346366816864564406427045183459556282961 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0484085224,
1.3372507254,
0.2463286292
],
[
0.0454992422,
-0.0619387912,
0.0589319929
],
[
-1.3768789077,
-0.5835339119,
-0.1500479053
],
[
-2.1670941509,
-0.1376049181,
0.9873652203
],
[
-2.9547036674,
-1.226853642,
1.4266066254
],
... | [
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_5795"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3777/MD_8963337284434004272873777.json | null | {"dipole-moment": 2.8428, "electronic-spatial-extent": 1239.3119, "enthalpy": -422.51792, "heat-capacity": 31.136, "homo-energy": -0.23327, "homo-lumo-gap": 0.23451, "internal-energy-298K": -422.518865, "lumo-energy": 0.00124, "polarizability": 78.69, "zpve": 0.157677, "hash": "8963337284434004272873777778615543226322794940816803402215740509962652749064793140049178706765448473934116199205406638725831278209656262049841878072599215", "id": "MD_8963337284434004272873777"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255824712943962297713782 | 12558247129439622977137826052233469270456068606940077999496371231806370972591402784713613960613901113737418960014727096760069670239811702421603980309287433 | 2025-04-16T17:32:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.35378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1160393553876825860226898 | 1160393553876825860226898937757375329392394455281989011216062225491876794325238859772451700425939185894017754358276133208138684072256822630018711973155180 | 7694296943201003731740575819098613321704204572315309775277956077056422576355814834366557894649109353534139364326798436318152920824428663864003841590379048 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3988160182,
1.0198717272,
1.168704463
],
[
0.1937984689,
-0.2577953544,
0.4990544258
],
[
0.3632454569,
0.3984536778,
-0.780400783
],
[
1.0708090658,
-0.2648587448,
-1.9122840437
],
[
1.5028791011,
0.5169857283,
-2.9047523623
],
[
... | [
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_0580"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2356/MD_1129315974968025893752356.json | null | {"dipole-moment": 1.872, "electronic-spatial-extent": 1096.1342, "enthalpy": -422.516517, "heat-capacity": 29.628, "homo-energy": -0.23207, "homo-lumo-gap": 0.23879, "internal-energy-298K": -422.517462, "lumo-energy": 0.00672, "polarizability": 76.37, "zpve": 0.158821, "hash": "11293159749680258937523564023754321227223228066178931605425383058772565235636568092237836566525370089540996780856328269575117985654635198625357324201030126", "id": "MD_1129315974968025893752356"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255813640969467650441173 | 1255813640969467650441173060241682381302894155633877987003467667288598903099667156654149908103135624435866314515850294369039797851397312864069333566326261 | 2025-04-17T17:35:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.299213 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1026110796290308576374207 | 10261107962903085763742078076496660164818911110978378543540454000436485093298434399280316431589034877276242263064434118541188404738169693723312679147415314 | 6478951807556515453135909205805039735358175981147319237267246945232237949114576619630081215952013112262740581750809629823196425215174724160124809153326940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2014122674,
-1.4850484318,
0.7699294947
],
[
1.1823184309,
-1.5416853943,
1.1090761047
],
[
1.9060139412,
-0.6659773891,
0.2435187038
],
[
0.8699078126,
0.2422396759,
-0.3764470606
],
[
0.9406154578,
1.0233521432,
-1.4470392231
],
... | [
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_0626"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2981/MD_6627930496836768730992981.json | null | {"dipole-moment": 1.017, "electronic-spatial-extent": 1131.5436, "enthalpy": -422.551006, "heat-capacity": 28.947, "homo-energy": -0.24053, "homo-lumo-gap": 0.25194, "internal-energy-298K": -422.55195, "lumo-energy": 0.01141, "polarizability": 77.42, "zpve": 0.15972, "hash": "66279304968367687309929819734813915888269524096481216251437706085346767646705370829360517242931704294140386644279058295083983233896216191036975355729186", "id": "MD_6627930496836768730992981"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256761823205677614521850 | 12567618232056776145218502438010967624091098561969596876222055347168936298398098631409325370540367711286149142084587792872591394942919279806504051670713712 | 2025-04-16T16:04:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.318487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2449354353725736389519244 | 2449354353725736389519244277060390222183424562561963930035567945127323222356988598334451845452919099482573819959606966212901959502304171962818840222194727 | 5832475073405264619650043456644954113970009486917503936010670302508514683142028936797606887487606630424297785691343727475072901345009765501372863321091530 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.7154702874,
0.6060876793,
-2.117493534
],
[
-3.2275350117,
0.4289063049,
-1.8105056474
],
[
-2.9735238577,
0.0512262309,
-0.340711805
],
[
-3.6055133399,
-1.1924595877,
-0.1001992697
],
[
-3.6694742345,
-1.5553856739,
1.2641749512
],... | [
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_4799"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1705/MD_1183306317910836867671705.json | null | {"dipole-moment": 3.0362, "electronic-spatial-extent": 1841.8318, "enthalpy": -422.505839, "heat-capacity": 36.466, "homo-energy": -0.26801, "homo-lumo-gap": 0.20469000000000004, "internal-energy-298K": -422.506783, "lumo-energy": -0.06332, "polarizability": 85.11, "zpve": 0.153126, "hash": "1183306317910836867671705458736185354033422752291371314996117593287370887362779330442866230528748545388412768460757010405638823430813301872972077051906948", "id": "MD_1183306317910836867671705"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7068509652203430878361992 | 706850965220343087836199233953488218496365953715993105521288655389903219256611113522370250401976073764240419147868246006608193235114026978952376643948297 | 2025-04-16T15:44:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.980867 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3358079188343482628171416 | 3358079188343482628171416035476437631044648516893715238981211877074160401910736884210023807516428103812614533568346042864300718128000181272064572400102089 | 2810580233750855557523692548809515649949403638368848398339107240539896700595318646518881180635521049475864396515563757823844425824312905947625761454140015 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7593674334,
0.7002968422,
-1.2428913012
],
[
0.3310144223,
1.2499866653,
-0.5235687019
],
[
-0.0974210017,
1.9623280157,
0.7534866555
],
[
1.0918998737,
2.4791221106,
1.6194659591
],
[
0.6776175458,
1.5231077339,
2.7812390302
],
[
... | [
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_5746"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0564/MD_1135916295852467187210564.json | null | {"dipole-moment": 1.9789, "electronic-spatial-extent": 1338.1549, "enthalpy": -422.536015, "heat-capacity": 32.265, "homo-energy": -0.24229, "homo-lumo-gap": 0.21823, "internal-energy-298K": -422.536959, "lumo-energy": -0.02406, "polarizability": 75.7, "zpve": 0.156292, "hash": "11359162958524671872105640390789210329262101837937054699074504992929173364264575859883823776189162394459416346807700112360995609553551461404236113142212999", "id": "MD_1135916295852467187210564"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7073907056790606163398887 | 7073907056790606163398887072217567134028118825298503604398701099019741380990540507888371188525954288539219450243583026695350618654662994887795763688265184 | 2025-04-16T20:33:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.030119 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5178575937664310796541835 | 5178575937664310796541835430326543585513828491763221547058280097787644555366191245762081214544223106400993294141988074742304535239455132908002335970563807 | 2800252809161511388275657694327548699058331584819668235884239749999192795388663357504677634821750226216602363096129493333427640271760239234552351790621305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5540403844,
-0.179774606,
-0.0555162626
],
[
0.3797350673,
0.0817136009,
0.0070827021
],
[
-0.4067586863,
0.7778609948,
-1.0790738657
],
[
-1.1514654392,
2.0278947802,
-0.5829148786
],
[
-1.8951525253,
2.7977365668,
-1.729749872
],
... | [
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_0928"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0062/MD_3439267617512889951690062.json | null | {"dipole-moment": 3.1619, "electronic-spatial-extent": 1325.0798, "enthalpy": -422.53887, "heat-capacity": 30.065, "homo-energy": -0.24667, "homo-lumo-gap": 0.2256, "internal-energy-298K": -422.539814, "lumo-energy": -0.02107, "polarizability": 75.42, "zpve": 0.157404, "hash": "343926761751288995169006286253818420240922996692995491430822968274111847221126873138258781476042205492560712095972407527404928845298537494606519920840743", "id": "MD_3439267617512889951690062"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7082326326472939333474316 | 7082326326472939333474316941681838614652361369178071447974249569219815216294197680081909277192544893520335748399270992810733240094315757089204260671883131 | 2025-04-16T18:24:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.269652 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9219827973787409150085650 | 9219827973787409150085650767326651534412213588512971627612062050922961629326589233375650329106288138464474362560667820168414856784846078283324416466081148 | 10440285690826743295014366550786722389987072386084571607533562891336477310381913322764197497592797327607839840934832119294620265404199363733575151513227453 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1596673219,
-2.8512795411,
1.456777679
],
[
-2.8355132862,
-1.645791956,
0.8434902846
],
[
-3.1272405915,
-1.6030046174,
-0.6510985153
],
[
-2.0887258678,
-0.705754968,
-0.0666576861
],
[
-2.1738212041,
0.8108188689,
0.0107601158
],
... | [
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_3728"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5010/MD_6212844893827381201935010.json | null | {"dipole-moment": 4.1033, "electronic-spatial-extent": 1181.5772, "enthalpy": -422.584465, "heat-capacity": 31.997, "homo-energy": -0.2587, "homo-lumo-gap": 0.27326, "internal-energy-298K": -422.585409, "lumo-energy": 0.01456, "polarizability": 76.2, "zpve": 0.156971, "hash": "6212844893827381201935010120190839887689792236773865838635407373393608913865615680297779039847310961500702723274545098382012181980346577846101156232742778", "id": "MD_6212844893827381201935010"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7074768505344320738958654 | 707476850534432073895865471423863151166040914000358199053693807706256484180956395922056706564457924196371033268573963966801570961730110743072185618284955 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.717588 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6933197768489671666299137 | 6933197768489671666299137295865269604268760297715823896914097337318928508028506775545006964106209314580151109280612355238684763386312890703796716206338982 | 2864006356935018726442453007692892360308196679489425621381642705966750588252069471569447659183760742478589575156906872348219327509353961279364997182257468 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4078359916,
1.5396776164,
0.5808834275
],
[
-0.0625915018,
0.085145726,
0.4900988255
],
[
-0.7269915597,
-0.1354950926,
-0.8845757788
],
[
0.2236076752,
0.2318075368,
-1.8913375925
],
[
0.5403552644,
1.6026936326,
-1.8032577805
],
[... | [
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_0595"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6859/MD_8863958976642271344396859.json | null | {"dipole-moment": 1.8598, "electronic-spatial-extent": 921.864, "enthalpy": -422.568022, "heat-capacity": 28.426, "homo-energy": -0.24119, "homo-lumo-gap": 0.25756999999999997, "internal-energy-298K": -422.568967, "lumo-energy": 0.01638, "polarizability": 74.59, "zpve": 0.160627, "hash": "8863958976642271344396859938294200210140616702790755703143287055948429780147069489454423645048135140390172811584895700113759205736023564539408732947163413", "id": "MD_8863958976642271344396859"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7078838731081089847541962 | 7078838731081089847541962562793298126587128200124843752607506508509440771467158433757110578947217582403262081502703104692227912555611562747335202716262526 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.52894 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5934848901126028909106065 | 593484890112602890910606590781600115615566200754803194880153740550425071805197734243597249421705065970169328358633647040200692832875445999326923966941850 | 7115516026513155356302680494801695771421807680410699441101263966625011149581563652869637662587774890769989819617913638693516720421509156103115241059098601 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4065655868,
0.0363014749,
0.6976082317
],
[
-0.8562152014,
0.6071799531,
0.9008615766
],
[
-0.9341572067,
2.0000752305,
1.5656250843
],
[
-1.8930247147,
1.528312265,
2.5386951085
],
[
-1.8032625735,
0.1635147633,
2.0591079292
],
[
... | [
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_2357"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8296/MD_9607670989534890308648296.json | null | {"dipole-moment": 0.6286, "electronic-spatial-extent": 920.6411, "enthalpy": -422.524419, "heat-capacity": 29.189, "homo-energy": -0.24876, "homo-lumo-gap": 0.31534, "internal-energy-298K": -422.525363, "lumo-energy": 0.06658, "polarizability": 73.54, "zpve": 0.159198, "hash": "9607670989534890308648296321745795745062338435104568492683097873252659599643747029388006824278035053657477264351903374817635497494056506154683322389251137", "id": "MD_9607670989534890308648296"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7081808720677559894527630 | 7081808720677559894527630202935989947086288805573707760023130808063448878159517844795633232147588326417031378212497219147682424716664654244061394077142226 | 2025-04-16T18:44:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.537103 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3177022297749368696627757 | 3177022297749368696627757313123412705418691332343213797369294772571966000745297587811302252090780633439645185750573641306993253892147063797013019071775992 | 10053050289163213516050866676580957243703802816957008489584196864759754599169810803730264416685915771464632789102346584523881618541927460619156572996566157 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.390564352,
-0.1244723522,
0.3907183956
],
[
-0.43873071,
0.7321052219,
1.1201930638
],
[
-1.5102442992,
0.1010412191,
2.1066288589
],
[
-2.5942305525,
0.7800304178,
1.2594632639
],
[
-3.7634989993,
1.7106989739,
1.4516940046
],
[
... | [
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_3942"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9322/MD_2889385171846765000939322.json | null | {"dipole-moment": 2.2854, "electronic-spatial-extent": 1053.367, "enthalpy": -422.523155, "heat-capacity": 30.58, "homo-energy": -0.24972, "homo-lumo-gap": 0.32882, "internal-energy-298K": -422.524099, "lumo-energy": 0.0791, "polarizability": 74.21, "zpve": 0.158306, "hash": "2889385171846765000939322554297892078408147683887423962924572975624336022958416534544996466989083187079818238433053770852547956375842204325186428166260549", "id": "MD_2889385171846765000939322"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7076272967686392307278655 | 7076272967686392307278655430131994122472154605166033736406869003361617230842196361151593405298597365480572641735758372054109469255087527110859038862618562 | 2025-04-16T16:05:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.594819 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9034259881854806850448791 | 903425988185480685044879160548526326183349909045044361983575654681598063944095552499622964990269588493537332304479815330345201316359251769583952138287030 | 8051636367365701217119133099679986420817769785479400669755517688498443113503210960525635947915645394204716002390416866748157495154713199580264227913957569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4109423757,
-0.0757980604,
0.5591584572
],
[
-0.857441203,
0.5121947697,
0.7749085322
],
[
-1.4569408007,
0.3130620095,
2.1996375055
],
[
-2.9860474374,
0.4520484892,
2.1442611129
],
[
-3.3366455841,
1.7094675995,
1.303511171
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3397"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4611/MD_1314217527630223982834611.json | null | {"dipole-moment": 0.1632, "electronic-spatial-extent": 959.5116, "enthalpy": -422.526543, "heat-capacity": 29.021, "homo-energy": -0.23765, "homo-lumo-gap": 0.29707, "internal-energy-298K": -422.527487, "lumo-energy": 0.05942, "polarizability": 72.71, "zpve": 0.159625, "hash": "13142175276302239828346116618793402152139286343860713760055606701405731174476753687160535228666602337015830378268521004154427915405243669452171647622919877", "id": "MD_1314217527630223982834611"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7076478786713473455145045 | 7076478786713473455145045430774795871557350498941597825849051506092281589139989759099943816096812896861228400825893711990759525571687444129848302587360631 | 2025-04-16T16:07:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.00825 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6760846530579199700130061 | 6760846530579199700130061246728587154858078774986807615069571127156161065807846586320698537933236014559904099620757903825433350173252533629217346894257132 | 12607752203948617419202019965357360342070627554252333328317157563299210784698332856492858931178124394970432329182240038818096964467723656325341735591447236 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.2067075094,
-1.6305841631,
0.0520016684
],
[
4.3672001754,
-1.3804152613,
1.2783287669
],
[
3.0625834449,
-1.9798571083,
1.3390677254
],
[
3.1515375318,
-0.5498026575,
1.3653595682
],
[
2.7855685122,
0.104980726,
2.6786889865
],
[
... | [
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_1185"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1560/MD_1316389950319181669461560.json | null | {"dipole-moment": 1.3158, "electronic-spatial-extent": 1240.4665, "enthalpy": -422.49652, "heat-capacity": 38.138, "homo-energy": -0.25591, "homo-lumo-gap": 0.2796, "internal-energy-298K": -422.497464, "lumo-energy": 0.02369, "polarizability": 77.71, "zpve": 0.152136, "hash": "13163899503191816694615603392340278588504081078005489140265385891670325631174543000128434981961215991269870710327932122447179790350260679677231293291816609", "id": "MD_1316389950319181669461560"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7084000669122210297937390 | 7084000669122210297937390333939473610245321576954731215245637564984382078957233245842979843557732304485232360067114052619671471853087289672133047942777886 | 2025-04-16T18:49:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.174421 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1269145905930730182952725 | 12691459059307301829527250727147441865070972053333120052324199492077660120702427854105105316966377180269226605651269791537500639459702819990157617269800135 | 3212614642202775169587949493049802567481804420776663606819306492487194225605241121926299693768284990780262971968873261732138359510515941249568066414571566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2042671268,
-0.0640518327,
-0.4772114326
],
[
1.6745846724,
-0.0367268775,
-0.0215170471
],
[
2.1608037506,
1.3087734633,
0.2675611859
],
[
2.5409933724,
2.4276452195,
0.5013133879
],
[
3.0055173496,
3.7765094197,
0.7938128549
],
[
... | [
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_4632"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7350/MD_6453825728417928683967350.json | null | {"dipole-moment": 3.357, "electronic-spatial-extent": 1980.0142, "enthalpy": -422.53543, "heat-capacity": 36.748, "homo-energy": -0.25235, "homo-lumo-gap": 0.22489000000000003, "internal-energy-298K": -422.536374, "lumo-energy": -0.02746, "polarizability": 81.5, "zpve": 0.153358, "hash": "6453825728417928683967350377890923287808807063168030300029084392052250936529899852278912165027442523877817380343110286138540250763914483240554173283742930", "id": "MD_6453825728417928683967350"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7087786798147036727364021 | 7087786798147036727364021934822536419975565785454759579594672886735638848554875028005061724912824655482671914397265490619698010541995102213696104601772510 | 2025-04-16T15:44:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.488168 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3429294556951801761771409 | 3429294556951801761771409675999963785312733898607369357065569928075143272776713060135374791960281027143786344561887944539365448178431734815240324290975131 | 10752317019758067618860882469494853183612313871146375498231095550115318206579699032258439774651635570582874364460882294365411324982936000234896065394606647 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2279900927,
0.6590912271,
-0.4867101049
],
[
-0.1266488149,
0.1257430337,
-0.1642896457
],
[
-0.5259861858,
-1.116146612,
0.1412694866
],
[
-1.9950068599,
-1.0160711264,
0.5124867836
],
[
-2.4788158659,
0.069271964,
-0.460174508
],
... | [
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_2556"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1640/MD_7422818137399899655531640.json | null | {"dipole-moment": 1.7637, "electronic-spatial-extent": 991.1888, "enthalpy": -422.557323, "heat-capacity": 31.992, "homo-energy": -0.23455, "homo-lumo-gap": 0.24733, "internal-energy-298K": -422.558267, "lumo-energy": 0.01278, "polarizability": 75.36, "zpve": 0.157364, "hash": "7422818137399899655531640816233693204396774249228508297754765236197584856631598700590292037853927690228611106437151659025762617411101326927327124749692075", "id": "MD_7422818137399899655531640"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7087492844529237718357937 | 7087492844529237718357937187025639241229869315796473755485535800959855129636455272385661891705995197708030306410467606910458717464952749590282648146937695 | 2025-04-16T17:57:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.870516 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1295905781105064640448278 | 12959057811050646404482781737018859217305744937340628455035799949410353015764453930276346710505236300936106672124096779080444205762433688183703085383317801 | 10317819538720497647607575714875266492885202538363550499098265103543232804666502506717961355704869842904995404087603175700526951695593469829814145264742031 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.390130562,
2.7491054626,
1.5406618223
],
[
-1.1290546971,
2.3568568452,
0.8045924531
],
[
-1.0552648955,
2.4251039007,
-0.6941272287
],
[
-1.0871743001,
1.0850538271,
-0.0059225825
],
[
-2.0586964215,
-0.0893584938,
-0.1141035918
],
... | [
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_3658"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9726/MD_7122569986805236560959726.json | null | {"dipole-moment": 4.5086, "electronic-spatial-extent": 1179.4402, "enthalpy": -422.568547, "heat-capacity": 33.416, "homo-energy": -0.2647, "homo-lumo-gap": 0.27736, "internal-energy-298K": -422.569491, "lumo-energy": 0.01266, "polarizability": 76.34, "zpve": 0.155723, "hash": "7122569986805236560959726069695648157226750405915216935578695342963806158783873471891441600260975922902299031353109212937095229926545886224587888022987190", "id": "MD_7122569986805236560959726"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7089482329393250079868726 | 7089482329393250079868726155414872605223911045760680264315603772299815227985886673443745266913857133200509464994794142225702780245646487404879121566662351 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.390516 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3173137600091513159291715 | 3173137600091513159291715713527627742412263172685952853021368547942268603587334455526758536563545397321140030955152168069374859299899759531755715953927582 | 5741641648473607725848727120639923947622767879349867233739091215497150860990367728391223825321837732796056653686928676370459149889185056296595514431070706 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5388136587,
0.5762429284,
0.1448149267
],
[
0.3353136075,
-0.0043790864,
-0.3462231207
],
[
0.064953426,
0.3652294919,
-1.7698203463
],
[
-1.1885672751,
0.3081356315,
-2.6601055791
],
[
-0.3907036382,
-0.3422272714,
-3.7910007442
],
... | [
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_4984"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1385/MD_2943502245938209602171385.json | null | {"dipole-moment": 0.9917, "electronic-spatial-extent": 1033.1526, "enthalpy": -422.516954, "heat-capacity": 30.185, "homo-energy": -0.22885, "homo-lumo-gap": 0.29722, "internal-energy-298K": -422.517899, "lumo-energy": 0.06837, "polarizability": 74.04, "zpve": 0.158523, "hash": "2943502245938209602171385454626431005697702970932029679869202694652771709371199154910845018315690281755735779607724989522336260076210122092589690551045928", "id": "MD_2943502245938209602171385"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7092017001648982812230873 | 7092017001648982812230873436771022523543789746040491815730957337945664703945398303113872373283935317426783705069277825392234786233483095225587801696186366 | 2025-04-16T18:36:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.747475 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1975257808999184750828196 | 1975257808999184750828196617464368535558269603603635108053965379178642383887292223917606983194040872871976921490204319225721102418862044998541929498550714 | 12886509137533032443789944106527201360871674051022702313248326655714466605160315108419184777420722718901158677081476410848568940534582542723183469918091776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4067687767,
-0.0980278064,
0.3742577795
],
[
-0.7679615519,
0.4834875499,
0.8940844359
],
[
-0.7968292914,
0.9845398234,
2.3620632403
],
[
0.2156570416,
2.116404954,
1.9965386388
],
[
-0.1162957693,
3.3715553742,
2.8031818339
],
[
... | [
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_2929"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9332/MD_9157216862451412378979332.json | null | {"dipole-moment": 1.734, "electronic-spatial-extent": 1009.3185, "enthalpy": -422.530662, "heat-capacity": 31.253, "homo-energy": -0.25106, "homo-lumo-gap": 0.32529, "internal-energy-298K": -422.531606, "lumo-energy": 0.07423, "polarizability": 74.61, "zpve": 0.15819, "hash": "915721686245141237897933212226408848019899283531536395287774217036301447349421581983222116961969193671057883929914420982262525762476267749334622682460196", "id": "MD_9157216862451412378979332"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7096332031279083609759624 | 7096332031279083609759624888480747179029956605384292486894335124259919832360000487330137508075668851165169618508494567313116344489401400612405351975931745 | 2025-04-16T19:00:21 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.874452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9422816205624153269094387 | 942281620562415326909438788316481497383244297767020851274905339266278515780735149481820191894931341073007191850952628602500654677633211830253251440217562 | 12007417485607973073796222317496465379957847724010917917056420120114541444091577598332162639169741653953221623599461917391398419995787198781902666343064624 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6877558442,
0.0938801949,
0.5447314546
],
[
-0.6394976993,
0.3765220542,
0.8251469568
],
[
-1.2514975204,
1.831672303,
0.8899073619
],
[
-2.4244201266,
1.1163872175,
1.6232940854
],
[
-1.3031748556,
0.2374286781,
2.2521641315
],
[
... | [
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_3087"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4219/MD_3345049457240702236344219.json | null | {"dipole-moment": 2.8875, "electronic-spatial-extent": 893.9006, "enthalpy": -422.501737, "heat-capacity": 27.531, "homo-energy": -0.24451, "homo-lumo-gap": 0.30129, "internal-energy-298K": -422.502681, "lumo-energy": 0.05678, "polarizability": 72.93, "zpve": 0.161214, "hash": "3345049457240702236344219813512649661763206118454726954259400447564589468051175315352637532067054868701418884317996851425198436329043041777973757755636027", "id": "MD_3345049457240702236344219"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1255201838463456960422730 | 12552018384634569604227302937531074140555006614478944436110701284869824384532538978324338998312761068213321389081594000394630426881648094088608667709851107 | 2025-04-16T17:44:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.361399 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8963771359948422321517025 | 8963771359948422321517025351135182339124701837174119028271920043888565534875739407594144344551851661160867870643235749341214570412196223776931870512960913 | 13098215813290907819592631805188432234861818859166448423591533265793322895405053131666634917642290937673447161764501280008054655112936801494733293428127943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0408090656,
0.2215948219,
0.3345392323
],
[
-0.705281478,
1.0341997139,
1.2663868268
],
[
-1.1428382807,
2.3032354138,
0.5577194117
],
[
-1.8748427909,
3.1938223297,
1.378100133
],
[
-2.8951925015,
2.5700413488,
2.1439864488
],
[
... | [
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_2508"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6651/MD_5589881052966207457876651.json | null | {"dipole-moment": 2.3678, "electronic-spatial-extent": 966.0175, "enthalpy": -422.516924, "heat-capacity": 30.347, "homo-energy": -0.23525, "homo-lumo-gap": 0.30502999999999997, "internal-energy-298K": -422.517868, "lumo-energy": 0.06978, "polarizability": 74.21, "zpve": 0.158527, "hash": "5589881052966207457876651945855249570910361156298248168051467005422822360977669052802052837187972418925585122877058964402513936197673991914942176190763152", "id": "MD_5589881052966207457876651"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256125661011570032538113 | 12561256610115700325381138180338051308427553423167668398929187664526242034007870729193160787877422342173633989698735550460458353747703074385178026864566996 | 2025-04-16T16:23:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.4457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6432197229703310633798357 | 6432197229703310633798357738291503118951435018167495916095080122555266672137663158672706308237571524994631470929270678266690185956286253964438415026820668 | 2624366327547495649209487308128262536134549074512373021122235722499117316750897210410126417045779688091735884640663268999758407698062809232615052267428929 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4533848799,
0.2375530781,
-0.157471256
],
[
0.1274323873,
-0.1586873914,
0.1134891289
],
[
-0.4862327287,
0.5075458499,
1.2020982312
],
[
-1.9919065683,
0.4342153951,
0.9900423039
],
[
-0.0527801399,
-0.1572093211,
2.5377663849
],
[... | [
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_4779"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6050/MD_9620852647966374260976050.json | null | {"dipole-moment": 3.1392, "electronic-spatial-extent": 1983.1061, "enthalpy": -422.509557, "heat-capacity": 36.542, "homo-energy": -0.26006, "homo-lumo-gap": 0.19992000000000001, "internal-energy-298K": -422.510501, "lumo-energy": -0.06014, "polarizability": 85.04, "zpve": 0.152867, "hash": "9620852647966374260976050139989731662909494591590917314681097610672806362814888390008760273733419171332358726532356195428947640201816793513536040810439976", "id": "MD_9620852647966374260976050"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256430572322889601893742 | 12564305723228896018937427544794655602094974191182348715126400966644248560806045128089555440804655001293747625151191167247300799620495254862112448544907461 | 2025-04-16T16:02:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.906534 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8208654421793861188660103 | 8208654421793861188660103573932478183434927723105774983872673384953987281435951012021571407078085148739045355693725834567436970435641292048766643526317384 | 2294350844377713549401533779920608294193204292253664361505889415587782166644869045012737301234344719118828957123962710671989539609773155049794639416326047 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1993649959,
3.2985722993,
-1.4092681414
],
[
-1.0630126053,
2.4729467853,
-1.3543020995
],
[
-0.0344373168,
2.3531408554,
-0.2558633673
],
[
0.7846906589,
1.1101073162,
-0.1131349276
],
[
1.7856205198,
1.0171021114,
1.0298493015
],
... | [
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_0446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8020/MD_9741227943061835107078020.json | null | {"dipole-moment": 1.2545, "electronic-spatial-extent": 1343.2613, "enthalpy": -422.498027, "heat-capacity": 30.263, "homo-energy": -0.2279, "homo-lumo-gap": 0.30762, "internal-energy-298K": -422.498971, "lumo-energy": 0.07972, "polarizability": 75.6, "zpve": 0.157536, "hash": "9741227943061835107078020707959105670839907141725309638486347529360296007137835817417851188966807997771849188152245570646587275881516372885230321873994949", "id": "MD_9741227943061835107078020"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1256964457952499328960867 | 12569644579524993289608679603183029106545998611551193472363291463207511360457744378629483183952369582282322084527206097769488576169902930089585639616331531 | 2025-04-16T21:44:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.011044 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1177279711295694121009720 | 1177279711295694121009720744508569400666074598953552813905835479008122780661073403065383976643323591865033218137288563974920543892072845311171308326469518 | 3053803835239661876137849606658495786575708727209402002416026563305599835888239223802237700823256385192292382863361327999438615476137066320491951270276467 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5495837829,
-0.2105321718,
1.1021105666
],
[
1.0283780099,
0.1667672573,
-0.289659478
],
[
1.7477959353,
-0.5766587567,
-1.3992201066
],
[
1.2533511718,
-1.9136949551,
-1.8222366851
],
[
1.0274416535,
-0.6828498388,
-2.7460166248
],
... | [
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_5441"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8777/MD_3860020338066940210028777.json | null | {"dipole-moment": 4.3292, "electronic-spatial-extent": 1359.7984, "enthalpy": -422.536328, "heat-capacity": 33.842, "homo-energy": -0.23629, "homo-lumo-gap": 0.22353, "internal-energy-298K": -422.537272, "lumo-energy": -0.01276, "polarizability": 77.51, "zpve": 0.155366, "hash": "3860020338066940210028777950587005146699449871848593182274106326634123047626810335993961927956486229600593819806434706573267861680066514411941075589544044", "id": "MD_3860020338066940210028777"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7094624096943751038184590 | 7094624096943751038184590221981760642916379653588921908498748896491362340734991373016022025866421339837318449339175237320203580659398862216433180105353904 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.917274 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1228163520649794143564877 | 12281635206497941435648778071086893509032891721771143878400131786000128079967689075983822738940515167927916798012999362426541200194798913343813597129236812 | 5915459113477578136589361453465129488812314211203702513368610780764936766460530151978147813029386425104156930735326390142676923153311853434948467292970845 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3819603657,
-0.0389414941,
0.6268597358
],
[
-0.9975934825,
0.216390214,
0.6130304214
],
[
-1.5503117406,
0.565710908,
1.9585133747
],
[
-1.8903112706,
-0.7776596835,
1.3166259427
],
[
-3.2627382435,
-0.9956275538,
0.776852695
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1975"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7762/MD_1270769609451187717607762.json | null | {"dipole-moment": 1.0288, "electronic-spatial-extent": 1021.1756, "enthalpy": -422.537301, "heat-capacity": 30.948, "homo-energy": -0.25094, "homo-lumo-gap": 0.33152, "internal-energy-298K": -422.538245, "lumo-energy": 0.08058, "polarizability": 73.82, "zpve": 0.158349, "hash": "12707696094511877176077627335954942497775263960780758444754044338796812921188876145296072975935019836296053244925566438156062207708557151588353170914183229", "id": "MD_1270769609451187717607762"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7101888180621923136518595 | 7101888180621923136518595826823255456183649626673468978265853954287830167698600902527969538772296791246118976710580586255015172032282024066644294638911269 | 2025-04-16T18:01:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.911686 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1232196785258874437756665 | 12321967852588744377566650785969676250900849488029198463530953473832430743856602241864586892469059673142105563540243016437182608677760392390435037739880173 | 5578184742611451838825085736627011151705687750235578187956006575214240038615137484741305588432291300520744464871790647554354397263056386247267785439117298 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5219967674,
0.1042903709,
-0.0892174635
],
[
0.1507540196,
-0.1798308332,
0.084214688
],
[
-0.4565371614,
0.5224679867,
1.151366211
],
[
-1.9525382199,
0.3460689674,
1.0373453123
],
[
-2.5275419252,
-0.0180713497,
2.1864836503
],
[
... | [
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_5612"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9675/MD_8993031812719485514369675.json | null | {"dipole-moment": 3.0279, "electronic-spatial-extent": 1248.8005, "enthalpy": -422.569424, "heat-capacity": 33.262, "homo-energy": -0.23841, "homo-lumo-gap": 0.18886000000000003, "internal-energy-298K": -422.570368, "lumo-energy": -0.04955, "polarizability": 78.33, "zpve": 0.155841, "hash": "8993031812719485514369675548798621723667469478533635494647618397242745695448278380696125846147462693073403096416122537595550720633417309830627929320893612", "id": "MD_8993031812719485514369675"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7108216562034112740754190 | 7108216562034112740754190371352106766010161446211420931411942130192366452754939463795325698563303823361635603993207890798955749133381328619861175596473657 | 2025-04-16T17:18:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.506654 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1068640323996587883751165 | 1068640323996587883751165738216346991715778522694761919897276831729662133087077876470264822179742797228122507153873318954554598460084635831403996406935180 | 10495372683247782824887464397931008829567844049505808177048737348845975271312424744232251402102674418904757448992470643112074817929814511291721879172075785 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.6235799264,
-1.2030452504,
-1.5994177501
],
[
-3.5778726177,
-1.2456053142,
-0.187274104
],
[
-2.9341152778,
-0.1248819216,
0.4040889397
],
[
-3.1980056705,
-0.2275467697,
1.9166525235
],
[
-4.6684395138,
-0.104993626,
2.2628578691
]... | [
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_4807"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1204/MD_8610511703916960912841204.json | null | {"dipole-moment": 3.8282, "electronic-spatial-extent": 1773.5099, "enthalpy": -422.511099, "heat-capacity": 36.907, "homo-energy": -0.24283, "homo-lumo-gap": 0.2211, "internal-energy-298K": -422.512043, "lumo-energy": -0.02173, "polarizability": 82.54, "zpve": 0.152296, "hash": "861051170391696091284120409738150487989480564236460603949200137950160112420548379703562045272238254292583981719981124526221990535122479000443280931935008", "id": "MD_8610511703916960912841204"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7104230806732220179064080 | 7104230806732220179064080469940246915482709343101361294923795921147859615697534511343539935744082519694515139461928281434860542635475037229377031343317935 | 2025-04-16T16:54:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.939533 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1144888221039091494728861 | 11448882210390914947288611306360771771004728913787841630718358762435834645102666028885829664788289310011290211912499439036809441295837846748158889514104011 | 3053650588525071567934748186482142574550317306555362398125565708672801920867516959659492803646813024780637108147137008542214962349071741638900767147663276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0172407815,
0.5327624006,
-3.1431144336
],
[
0.2417649862,
1.3699065732,
-2.9729800274
],
[
0.738827767,
1.7952462708,
-4.2338383548
],
[
0.195842327,
2.6356549668,
-2.0549445037
],
[
1.3679423369,
2.0680292972,
-1.2443709776
],
[
... | [
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_1537"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8454/MD_3133287469529351393158454.json | null | {"dipole-moment": 2.6996, "electronic-spatial-extent": 1338.9505, "enthalpy": -422.534892, "heat-capacity": 33.958, "homo-energy": -0.24779, "homo-lumo-gap": 0.22921000000000002, "internal-energy-298K": -422.535836, "lumo-energy": -0.01858, "polarizability": 77.98, "zpve": 0.154857, "hash": "313328746952935139315845443296580690453335336558696164233041611243805161636034439363333099576841467776906783121668151677825345481283108052150769090442665", "id": "MD_3133287469529351393158454"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1257835974884356833919867 | 12578359748843568339198672925224451825768658746354508899248274397456695817035186650910058163478070690416661100526376333620097165726528334141064102205594253 | 2025-04-16T17:19:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.318016 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1181633288742578999204501 | 11816332887425789992045011009399209550044886888509449950844672158915159491748401550737378866109400127911973663556107412300555060868700175064499899971608402 | 5858631990497583029759725583336716341623895380618096098207757695552256390922136386757641991925382455352112546077858635059175196276135191305845672840089733 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3179873348,
0.0179340217,
1.1305149601
],
[
0.6219266918,
0.2943388595,
-0.074520008
],
[
-0.464799287,
1.3303303486,
0.1270140645
],
[
-0.0935371667,
2.7352518776,
0.6285717129
],
[
-1.5602271145,
3.221830443,
0.5011121121
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5264"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8687/MD_8034440728854114257188687.json | null | {"dipole-moment": 2.0539, "electronic-spatial-extent": 1040.0827, "enthalpy": -422.55141, "heat-capacity": 30.84, "homo-energy": -0.24129, "homo-lumo-gap": 0.24279, "internal-energy-298K": -422.552354, "lumo-energy": 0.0015, "polarizability": 74.87, "zpve": 0.158367, "hash": "8034440728854114257188687717301301135804376288303387904803531369489871335577274682527331506540408570295539107670448015938534427824599498220216186925171841", "id": "MD_8034440728854114257188687"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258012572994661831905744 | 12580125729946618319057448188840027376263421953964183856568649960133393294563192398365562133957020874936856541129283845017142286607752039117667567698361736 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.178457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2172887036862842006168708 | 2172887036862842006168708954241799334610321568320440657131366373200205131169997031789091039472398536804589547682229552105022445602109170510530538293501767 | 10979126820662174301705775130848810337690908287376216157010949644286381981742299802013714759311790264553471974782349026562974679494840463020608858557423746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4342750108,
0.1529849323,
-0.976427204
],
[
0.0459989543,
-0.0906122386,
0.3770440217
],
[
1.3943158955,
0.3045824234,
0.1254970997
],
[
1.8061948597,
1.6518310579,
0.6180645942
],
[
1.5151270867,
2.1638809806,
2.0528645738
],
[
... | [
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_0432"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8781/MD_4762614735318612582398781.json | null | {"dipole-moment": 2.2043, "electronic-spatial-extent": 1088.5627, "enthalpy": -422.509714, "heat-capacity": 29.413, "homo-energy": -0.24854, "homo-lumo-gap": 0.32584, "internal-energy-298K": -422.510658, "lumo-energy": 0.0773, "polarizability": 74.45, "zpve": 0.158263, "hash": "4762614735318612582398781841035597888557429619869908419182963268841047949308287199327963724822415845420786362136638280006094167366698346074598207884019253", "id": "MD_4762614735318612582398781"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258138686879080188189973 | 12581386868790801881899735295278644131726465268693324217000031400165384037446742507638239781574148259551785465291287277436333469795986701410937760666978443 | 2025-04-16T17:08:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.204218 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1445496596676114740081257 | 1445496596676114740081257874257269185361183585913590974691855242783322744088081168389203949400142310790135281680936703125531422235000252874439638945656555 | 8018050531140714113029096034619869975961783871127430623651021658658188146037146989193102008163340231745628239977898031959531175462700165008231059086452203 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5602551098,
2.0027202502,
-2.4920665941
],
[
0.5189408011,
2.7864203122,
-1.677220774
],
[
0.4656338049,
2.3833571034,
-0.1900745958
],
[
0.1823694719,
0.9830138939,
-0.0777040395
],
[
1.4319154672,
0.3057614903,
-0.0306247235
],
[
... | [
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_0346"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1976/MD_8801052019168668655411976.json | null | {"dipole-moment": 2.1981, "electronic-spatial-extent": 936.265, "enthalpy": -422.548955, "heat-capacity": 28.627, "homo-energy": -0.23595, "homo-lumo-gap": 0.24453, "internal-energy-298K": -422.549899, "lumo-energy": 0.00858, "polarizability": 75.2, "zpve": 0.159988, "hash": "8801052019168668655411976942963905277683393734420699292967902737531377582104412312872441812310726221982447165111453737905233872744894773458963384957533380", "id": "MD_8801052019168668655411976"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258134747532633022611638 | 12581347475326330226116385440440951690249108243938509274783603004746266341462850932422229241361186268513919965614936575230793622537056801793974983629015397 | 2025-04-16T16:29:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.124788 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4581495410613484811008784 | 4581495410613484811008784871813064030702137976153769907386995736245881987128187961863924231380165861240639479506059411936671487167363921901631835432053482 | 4395568831568079774166173813289726558000713051030356879146037799315148927621142649411783193401779872909310702101406717114080615133977221018774567608698104 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7146703128,
1.3675850637,
-0.0611605261
],
[
1.6252805957,
0.1484120493,
0.0513983665
],
[
0.140429777,
-0.0017456935,
0.0952925898
],
[
-0.5357218854,
-0.5865153463,
-1.0149213973
],
[
-1.6396956193,
-1.2722272262,
-0.416449909
],
... | [
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_0380"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3896/MD_4611937093548203692113896.json | null | {"dipole-moment": 1.5973, "electronic-spatial-extent": 975.1866, "enthalpy": -422.545745, "heat-capacity": 28.87, "homo-energy": -0.23249, "homo-lumo-gap": 0.31977, "internal-energy-298K": -422.546689, "lumo-energy": 0.08728, "polarizability": 73.71, "zpve": 0.159167, "hash": "4611937093548203692113896931370660485773873943681644860956927273772885003794427287872465925921405976624835446800764107884222999584673951376608658412477", "id": "MD_4611937093548203692113896"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258672735434185742751145 | 12586727354341857427511451233377949955802693559452193223287638750772693283834689101958255208802883928322863925377914214285284706162716409088603422974451336 | 2025-04-16T17:32:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.050637 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7404184756200985117542129 | 7404184756200985117542129863835342720856241536545891150226998432111638240325039636702116341038460978548491974394501537797683770777240342734379311080707055 | 9538058550999268196358702910345617360495994814894197712579888638617505480186683243156886260594217848640112662888440691678603949210230740000350553767343907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3738650174,
-0.4201712358,
-0.255116028
],
[
0.2208194873,
-0.1315294034,
-0.0648372438
],
[
-0.2878709633,
0.6520002595,
1.1258154986
],
[
-0.9441788489,
1.9586182762,
0.6778209382
],
[
-1.419884867,
3.0499905166,
1.6723695728
],
[... | [
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_0911"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2001/MD_1001733021643399456022001.json | null | {"dipole-moment": 1.9767, "electronic-spatial-extent": 1227.0981, "enthalpy": -422.539295, "heat-capacity": 30.057, "homo-energy": -0.24946, "homo-lumo-gap": 0.22255, "internal-energy-298K": -422.540239, "lumo-energy": -0.02691, "polarizability": 74.95, "zpve": 0.157547, "hash": "10017330216433994560220017618394682380754784345021097510012795676180526583773308550995844883988854946930517338631321552634316658981633808868298807573980376", "id": "MD_1001733021643399456022001"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258837606085693248734085 | 12588376060856932487340852351688101243984234725010506232050434962545425593309407520559674819137800255720806639981176062718120848509377331845541506261125826 | 2025-04-16T18:07:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.226885 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7543264191123050384322697 | 7543264191123050384322697415601062420450932573744496321458006572200325527381581070649134156099438728443642142605430363464781349644744539100679986945487574 | 3143009077488458999562405835198280860067808898118345615508487373231767024719042810806079571290846086462868572629116510155388931762821601911439411258812977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0011894588,
-0.06426737,
0.0721634833
],
[
1.5091735752,
-0.0082459844,
0.1815813283
],
[
2.0021757701,
-0.3090138955,
1.4593169007
],
[
2.2315835413,
1.0941655249,
-0.5855787109
],
[
3.602586187,
1.4762242084,
-0.146077036
],
[
... | [
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_1428"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1708/MD_6383080671244957340001708.json | null | {"dipole-moment": 2.1548, "electronic-spatial-extent": 1034.2016, "enthalpy": -422.546146, "heat-capacity": 34.881, "homo-energy": -0.22103, "homo-lumo-gap": 0.24631, "internal-energy-298K": -422.54709, "lumo-energy": 0.02528, "polarizability": 76.36, "zpve": 0.155197, "hash": "6383080671244957340001708744084580586714063004904443990275507075013668394867016853681963735281467016134270914460912493037612353109778199538761754018485134", "id": "MD_6383080671244957340001708"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258800990280527854574753 | 12588009902805278545747536437811192151620158080387118207622573994699199173099592795649471186473593740065526340351527143638287500797473879127313293231253761 | 2025-04-16T18:52:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.091898 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7122837474190217854464799 | 7122837474190217854464799156779889980888694527858340780882467863978317790876847362660096353265042953144558499031257529269895290889899893706733361895434572 | 6375802868465491702821575209900480419482265503434283404911083543331694114027208167626311244226329457165232222853920876837403708482634196434529889936476860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.121541175,
1.2118048153,
-2.3382448038
],
[
0.4675175172,
1.4732562865,
-0.871085049
],
[
1.4251182389,
0.4332726085,
-0.3868065223
],
[
2.4083066384,
-0.095770024,
-1.2301294253
],
[
2.2188496908,
-1.451147578,
-1.6147550083
],
[
... | [
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_0146"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1460/MD_9603489452579511870751460.json | null | {"dipole-moment": 0.7109, "electronic-spatial-extent": 940.5175, "enthalpy": -422.508381, "heat-capacity": 28.426, "homo-energy": -0.23705, "homo-lumo-gap": 0.32196, "internal-energy-298K": -422.509325, "lumo-energy": 0.08491, "polarizability": 73.97, "zpve": 0.159895, "hash": "9603489452579511870751460225765184525433333224462558882465955393596652740221913076221606372870539443150090763054083228829399086643170161505958382933370028", "id": "MD_9603489452579511870751460"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1258910788786998645713294 | 1258910788786998645713294983960163857241235965791163027675016765058575713821859730606266197171679299246208616110224705982711455113249182488687683986406164 | 2025-04-16T16:48:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.871667 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9491754514763366793480008 | 9491754514763366793480008959148161301683968170548945139759542481917383638601997934374889940710092367975260505589547734587001555456532991143895722826649220 | 7132337404115446511302651726137860148884172301810661692636102600782412765424280869611160386049348988545276961793573643305123381301075395530897181021051581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3551096034,
-0.3491949804,
1.0157527751
],
[
0.8721820693,
0.1683253034,
-0.3474587068
],
[
1.7155744944,
-0.3422165711,
-1.4703503574
],
[
1.5670792046,
-1.7272662424,
-1.8935238877
],
[
1.4559405157,
-0.7108497557,
-2.8872866909
],
... | [
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_5079"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3891/MD_1717756253129052764073891.json | null | {"dipole-moment": 2.6083, "electronic-spatial-extent": 1228.7179, "enthalpy": -422.53092, "heat-capacity": 33.955, "homo-energy": -0.23601, "homo-lumo-gap": 0.21167, "internal-energy-298K": -422.531865, "lumo-energy": -0.02434, "polarizability": 76.29, "zpve": 0.15455, "hash": "171775625312905276407389101903552343976524681791692750493290547559944791863608735008462608882180225888916599566384510092084241678768130616299209685298798", "id": "MD_1717756253129052764073891"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1259335769036819402185721 | 12593357690368194021857213656206515709934324029167467362144916823053790370812511754720402145307792879902718355967738937085319508524217853940119423164615429 | 2025-04-16T16:09:21 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.582039 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2363059614134850546813928 | 2363059614134850546813928662737965483936481046876972359152352964094897677103065520966072545259986558634316034480865535137054358683502477855637245753429893 | 7718861218407784585096690980450344448483665924861409118221247489993429919227706177927122377066812661884319730352677264090048630172062344264484478397812136 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0017319027,
2.5532451555,
-0.0143860376
],
[
-0.8668526071,
1.2966117715,
-0.004362864
],
[
-1.8584141084,
1.219133987,
-1.1882669957
],
[
-2.7399741158,
-0.0331959287,
-1.1267249249
],
[
-1.8955635567,
-1.3211929563,
-1.1400025562
],... | [
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_4551"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9742/MD_1325511814980274864929742.json | null | {"dipole-moment": 4.5212, "electronic-spatial-extent": 1180.0489, "enthalpy": -422.594907, "heat-capacity": 32.687, "homo-energy": -0.23057, "homo-lumo-gap": 0.16627999999999998, "internal-energy-298K": -422.595851, "lumo-energy": -0.06429, "polarizability": 75.93, "zpve": 0.156663, "hash": "13255118149802748649297429622873986507439804729219414023981750038708060473250077659033755538267245710467734005865192242333009355899162724057220281506527563", "id": "MD_1325511814980274864929742"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1257169768589437031994668 | 1257169768589437031994668758893570093344845541515795520262600617190430857351418377007409840115051613023167842533151520440882832246504731096372076611769735 | 2025-04-16T17:10:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.329308 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7343103772242809330130892 | 7343103772242809330130892899128928593152873567762473336838964647976627339830820683437140296059042196288724263814924630675071289969907600664172178271882116 | 3562602876544717117906983269888022868511953768988908763640295165184834831540521317087820588588199736681480833495176952684761819463022957688828157634077277 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7711114207,
2.79456411,
3.5068327873
],
[
-1.6024546805,
2.1554537916,
2.5622008159
],
[
-2.7042884278,
3.0076047538,
1.8697666199
],
[
-2.1637320525,
2.5284026599,
0.4869386946
],
[
-2.7979795909,
1.2933760007,
-0.0901384733
],
[
... | [
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_4092"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4269/MD_1274175032802049976564269.json | null | {"dipole-moment": 1.9945, "electronic-spatial-extent": 1144.338, "enthalpy": -422.550561, "heat-capacity": 32.122, "homo-energy": -0.24192, "homo-lumo-gap": 0.25599, "internal-energy-298K": -422.551505, "lumo-energy": 0.01407, "polarizability": 76.45, "zpve": 0.157564, "hash": "12741750328020499765642691733558762592606694027777226209906590231770955133485217471183374209052893039580030765486597323031228756260657310514580751251873994", "id": "MD_1274175032802049976564269"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1257250683692123156426422 | 12572506836921231564264223909795887314692571005765908745396259639085760421158053296426663390470689193893040212374638772509673591608480527418266104606272165 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.285488 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5000825257051165844694421 | 5000825257051165844694421185402945508322978586413860354176390421474475190844615499309786661266782877540788519261720276090207763858609717224145373261455993 | 3054514719841803200030081671539929832639621965572939232463450271223848659781859430461096966157118381743063042069053333636747402840219295536358255843016274 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0434068795,
-0.3184897331,
-0.1305628939
],
[
1.4313080337,
-0.1088507602,
0.0590803963
],
[
2.3035024381,
0.6621995457,
-0.8989780924
],
[
2.6003797703,
-0.7945914721,
-0.6292242091
],
[
3.263002723,
-1.0784135752,
0.7546412696
],
... | [
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_1942"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5223/MD_6363521483193913980615223.json | null | {"dipole-moment": 1.4445, "electronic-spatial-extent": 1044.7349, "enthalpy": -422.474517, "heat-capacity": 35.217, "homo-energy": -0.20192, "homo-lumo-gap": 0.26304, "internal-energy-298K": -422.475461, "lumo-energy": 0.06112, "polarizability": 75.3, "zpve": 0.154389, "hash": "636352148319391398061522303386857045423473935909568552653748993899617406718654894949654118404859745805068098219694462943797793218520501267142664749353978", "id": "MD_6363521483193913980615223"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1257035356843438795374423 | 1257035356843438795374423710024547271018706416262384350289275037262142340128796106926911995166817522513820646621407433368163388414768877786372151737351377 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.792727 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1178111385450994152479764 | 11781113854509941524797647247350031507565171590495168501998513567879906670908062857447265273764906790913532367499929164169754296992292694004956409266266767 | 6648919944657381144420947566780703784679736938911966151212866956784998377856524480053290261397366562035759630180374875543585710918697821525211277570145536 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3696260456,
1.1469612216,
0.521260204
],
[
0.864792687,
-0.2396821341,
0.1126759136
],
[
1.6647142789,
-0.8564769057,
-1.0381764002
],
[
1.4264939368,
-0.2949725184,
-2.482805343
],
[
0.8318844029,
-1.6506471787,
-2.8998040956
],
[
... | [
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_5727"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8542/MD_5779223234571403481068542.json | null | {"dipole-moment": 3.3032, "electronic-spatial-extent": 1350.2336, "enthalpy": -422.527761, "heat-capacity": 33.276, "homo-energy": -0.24025, "homo-lumo-gap": 0.2004, "internal-energy-298K": -422.528705, "lumo-energy": -0.03985, "polarizability": 77.5, "zpve": 0.154876, "hash": "577922323457140348106854270984822199692292926489920466388999597255703513536063808813514022862675522837380919459596616342215434829653744715062898769172334", "id": "MD_5779223234571403481068542"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1257472204680102019771907 | 1257472204680102019771907171534776794238222454305719442204467082728033143740083047967783593967642518374456527439368451658808720959135947676238640434805863 | 2025-04-16T16:42:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.38472 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1053272893365789859291573 | 10532728933657898592915731146581275085883840383369036667433177845272398115167416089948746264835072385405906939212454893790929624648696420268503681431029401 | 8100877909289234375067050580260541265901816856565050540018769839125781023414426955113771487083666075537258702186551248005614846738070407647260119841495796 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0541742936,
2.9048549642,
1.9685845025
],
[
-2.4592338539,
2.1975548473,
0.923915282
],
[
-1.7264424175,
2.9334444045,
-0.1724513781
],
[
-0.9631004232,
2.0904027508,
0.835767609
],
[
-0.819960858,
0.5609962012,
0.6417156243
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1948"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9356/MD_8114987198059913606559356.json | null | {"dipole-moment": 1.1841, "electronic-spatial-extent": 998.3556, "enthalpy": -422.517738, "heat-capacity": 32.096, "homo-energy": -0.24552, "homo-lumo-gap": 0.32241, "internal-energy-298K": -422.518682, "lumo-energy": 0.07689, "polarizability": 74.3, "zpve": 0.157516, "hash": "8114987198059913606559356999447775215021787953766772813083874534812891660607027407812720356090263748408965299302012001390687688895733278867526541706286986", "id": "MD_8114987198059913606559356"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7109738680854866098678965 | 7109738680854866098678965134483319192906531130783655797180122042315407260047055753531795214586458103995704915552702757180764049437282111674600952623719147 | 2025-04-16T16:43:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.577812 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8384299035840081179090413 | 8384299035840081179090413471180119027552219153312343429351193428077322708213577160540746977645849741054761147683749246968497984352288131146391599417376133 | 4194829118934915917432688235876555031633012114707382387706788867245819823487989399613844731296879275079901463640365130351916123223948520341926898458847738 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4726790846,
0.7537734616,
0.0099085469
],
[
0.1215043705,
0.377121129,
0.1584937231
],
[
-0.7555516393,
1.0355187649,
-0.9034987306
],
[
-2.2640604012,
0.7719225011,
-0.7308664356
],
[
-2.8950900035,
2.180997214,
-0.8697425274
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5826"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5797/MD_5028940139211899247315797.json | null | {"dipole-moment": 2.0472, "electronic-spatial-extent": 1447.0217, "enthalpy": -422.520341, "heat-capacity": 33.705, "homo-energy": -0.25132, "homo-lumo-gap": 0.29567, "internal-energy-298K": -422.521285, "lumo-energy": 0.04435, "polarizability": 77.63, "zpve": 0.15671, "hash": "5028940139211899247315797336708540978128131053555623915236674957720885620890100198694149529294717260608273297906583482429732732308567417309106866691260156", "id": "MD_5028940139211899247315797"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7115019408933567705801668 | 7115019408933567705801668365340655465492702188248871040743649820184399370450626615660950185931993460478108823984188523874098585382582531404456068064297560 | 2025-04-16T20:27:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.007688 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9841004861101973573251771 | 984100486110197357325177183199608579348055024834969060037218028529204281721463628463340675607590555926965865753320272967170317570805173019273312061119139 | 6902472073424511225213921973241851343549280464043428843377103539172337655685362145571657900408689297383649235402044784352731006084671820049554442838133028 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0579350656,
1.0947384938,
-2.5742674871
],
[
-1.7097324779,
0.6202226371,
-1.2845252997
],
[
-1.5726457812,
-0.8314852493,
-1.1770675781
],
[
-0.8961807044,
-1.1174705654,
0.0525458883
],
[
-1.8512777488,
-0.8332269504,
1.2233386831
... | [
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_4270"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8470/MD_8811911257984151754618470.json | null | {"dipole-moment": 2.4892, "electronic-spatial-extent": 1001.4695, "enthalpy": -422.576532, "heat-capacity": 30.366, "homo-energy": -0.22654, "homo-lumo-gap": 0.20597, "internal-energy-298K": -422.577476, "lumo-energy": -0.02057, "polarizability": 74.27, "zpve": 0.158499, "hash": "8811911257984151754618470449977328300069299569209772963879073324699527311694814760551949623862672895418795967530766851017338702220802544797469852006046665", "id": "MD_8811911257984151754618470"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7115328494542343563870563 | 7115328494542343563870563565652579335812647328820904447578420270413375963860082430275763498153151809532034457966321575110418778373796964914019897308040744 | 2025-04-16T16:31:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.755447 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2489086691714818913236193 | 248908669171481891323619374290906103576222144006936480982365686897328156195029000477416843811049621562268787824878879276366498022919053888098176281707880 | 3423844133403059539500938886263168157773153863060846548258200649178604195057069406721256651694938220533089080351588465693288926424677468710283880842094778 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8922793313,
1.9310771512,
2.0147857763
],
[
1.7260149065,
1.2045107022,
2.2783583454
],
[
0.4710210779,
1.9260206226,
2.7752527405
],
[
-0.6809852994,
1.1430717495,
2.0791905926
],
[
-0.0299826811,
-0.1898669657,
1.6593252529
],
[
... | [
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_2445"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4881/MD_1211535863508726183274881.json | null | {"dipole-moment": 1.9758, "electronic-spatial-extent": 962.7187, "enthalpy": -422.530938, "heat-capacity": 31.976, "homo-energy": -0.21925, "homo-lumo-gap": 0.28198, "internal-energy-298K": -422.531882, "lumo-energy": 0.06273, "polarizability": 73.86, "zpve": 0.157772, "hash": "12115358635087261832748819304142961535719659121148458060509003230766234492882834215421286672481567343538929266899081487341558300933569004101801464419771848", "id": "MD_1211535863508726183274881"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7121606063831373040023579 | 7121606063831373040023579112320792516620630738701808236425690509116946077013846805911679363539762273974215269618072942201865390356097237648084588978299059 | 2025-04-16T18:09:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.487306 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9243781297067843493244442 | 92437812970678434932444426128362668899439455585950317313277823447318766688113272336067890974993981807120001556372380864219862602337892697017153577458481 | 10037876444058517704610128685506611308470473786886855365038082103211726903404374167018394634638738950681864971120893309966616699307375170422205321985578587 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7137798326,
0.8761414549,
-0.3072059545
],
[
0.3345100822,
0.3897632364,
-0.0303849421
],
[
-0.8697127689,
0.9713082977,
-0.136575771
],
[
-1.7977465504,
-0.1158363741,
0.3750473838
],
[
-1.2379865701,
-1.3232968723,
-0.2640374943
],
... | [
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_2547"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9663/MD_1165484935862748138019663.json | null | {"dipole-moment": 1.8824, "electronic-spatial-extent": 1067.7922, "enthalpy": -422.519764, "heat-capacity": 33.245, "homo-energy": -0.23282, "homo-lumo-gap": 0.23656, "internal-energy-298K": -422.520709, "lumo-energy": 0.00374, "polarizability": 76.39, "zpve": 0.155713, "hash": "11654849358627481380196634514094851550092765916169492165139273012742176969302716713923238274335367037533509816249334478804695495522668774965864960486594473", "id": "MD_1165484935862748138019663"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7121254274668422887901936 | 712125427466842288790193659081937603883495952381296225133749096550270464811613774087292349276269731660061602929855764058639597688023059473111887987697752 | 2025-04-16T16:07:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.855468 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4208815087262827500403410 | 4208815087262827500403410914765847243994999932894813443559790634356657294644411821472265137429597516601777477600518248983812268435152298246765518403509781 | 6461940560957734863325958611759376183664530615299171000394927181287631321636994788945903084907477011410043288629199143939690452064601225590444026959116821 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4273506586,
0.0606765213,
0.5601511354
],
[
-0.8566878274,
0.5003236703,
0.9382220047
],
[
-2.0657507176,
0.0583469965,
0.0783382253
],
[
-3.2085723236,
0.817690978,
0.8374015253
],
[
-2.5345696731,
2.1665707557,
1.2488999645
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3329"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3288/MD_6336485401948194843713288.json | null | {"dipole-moment": 1.8202, "electronic-spatial-extent": 947.2464, "enthalpy": -422.572203, "heat-capacity": 31.385, "homo-energy": -0.24567, "homo-lumo-gap": 0.25048, "internal-energy-298K": -422.573147, "lumo-energy": 0.00481, "polarizability": 74.06, "zpve": 0.158966, "hash": "6336485401948194843713288768076213270315829434757619401409841005501928861816340154450041899858117231406552603845310617229369043206047645917847839842283829", "id": "MD_6336485401948194843713288"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7127940983094089462803840 | 7127940983094089462803840121620944660543056437394405152473561575753304404159666822817852268478554084755795763533835599480104771087239086492641071667891036 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.066338 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7454444911558960113452211 | 7454444911558960113452211155358599957636804705340135384465810042812524220542734972266739666372220272493953753803335784035350579367878588612785312700451542 | 11979858840804088889747167633336171780005309221739048602712539144294123559323736925306013266136707641568649269942199813041163098723562631459459071693964144 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8588261231,
0.5684473943,
-0.0204912538
],
[
0.4572708779,
0.8039170156,
0.1025909334
],
[
-0.2940706923,
0.430206337,
-1.1388197775
],
[
-1.3018851677,
-0.4416681217,
-1.2327294797
],
[
-1.7884183234,
-0.5736524633,
-2.6284931281
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5344"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8668/MD_1775988866012265519078668.json | null | {"dipole-moment": 1.6863, "electronic-spatial-extent": 1392.6519, "enthalpy": -422.53835, "heat-capacity": 32.544, "homo-energy": -0.24063, "homo-lumo-gap": 0.24249, "internal-energy-298K": -422.539294, "lumo-energy": 0.00186, "polarizability": 79.7, "zpve": 0.156683, "hash": "177598886601226551907866887494371334689281229428279479846593972362498149680646276560864344975758477768322916431984446579362433779039198636942888070234409", "id": "MD_1775988866012265519078668"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7127669175197668885775173 | 7127669175197668885775173493175892021570485376694666545314807341532844519235898837466413438852577911102868551757979320939367541549094669985603471263164717 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.264853 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6252415551133326503282628 | 6252415551133326503282628014304327461240490630102014346647775012503753888631259663398633979686434285237860924215825204423165857919917274351309989656946142 | 1208756474773991062466087565043834517181673987546764138323512814012546877866357292858244151377413285589917380638711539105710226484791035053870506741543500 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.8302054155,
0.1976325539,
-1.1083373053
],
[
3.7816172149,
1.567639799,
-0.4255071127
],
[
3.9340120657,
1.8236681793,
0.9934363176
],
[
2.6323453458,
1.5347839725,
0.4916100101
],
[
2.222870856,
0.0693872363,
0.642095953
],
[
2... | [
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_0199"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6312/MD_1290333583495887190416312.json | null | {"dipole-moment": 0.9378, "electronic-spatial-extent": 906.6117, "enthalpy": -422.515128, "heat-capacity": 28.435, "homo-energy": -0.2528, "homo-lumo-gap": 0.32580000000000003, "internal-energy-298K": -422.516072, "lumo-energy": 0.073, "polarizability": 73.48, "zpve": 0.159699, "hash": "12903335834958871904163126246056544534610130886872950620172462514875894928853698881231862195310966950101056113481962746200092377750868584361917555538930229", "id": "MD_1290333583495887190416312"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7129948077028540920276512 | 7129948077028540920276512250341201495861555249228804376914233117741060872697159739449944016174245851574583548558658278928747130870827972438059482714269080 | 2025-04-16T19:03:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.1193 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1278136222042726826848429 | 12781362220427268268484298464147550307199011750060008532171752986898520572962632548537350718309360900889550457192280326830826940222422791689387382579890820 | 12876629515854035165868094874665525772602034422913222082578351994835485464794321069554257469394506732041992419377605547820820800572478989318375003763370726 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0782319862,
0.2502104417,
-0.7815129674
],
[
1.2244799144,
-0.1677929965,
-0.1782308073
],
[
2.2826819822,
-0.08146473,
-1.136347455
],
[
2.1035294269,
1.3700621588,
-1.2275504546
],
[
1.9470609181,
1.9220602848,
-2.6590365183
],
[... | [
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_0188"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8232/MD_9513244496849125504048232.json | null | {"dipole-moment": 1.6183, "electronic-spatial-extent": 1100.6586, "enthalpy": -422.506727, "heat-capacity": 29.558, "homo-energy": -0.23516, "homo-lumo-gap": 0.3099, "internal-energy-298K": -422.507671, "lumo-energy": 0.07474, "polarizability": 74.2, "zpve": 0.157958, "hash": "9513244496849125504048232265524230289824679396865924539073563025586437265992046957685868940814112482922243854307517762549622233945747957845302002602324198", "id": "MD_9513244496849125504048232"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7127838054077050340324093 | 7127838054077050340324093067436537341183536804148499306933279941771755788313600449358902004029851063025565152577175270001270600667136277343028957906257903 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.611118 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8772933484906797735593438 | 877293348490679773559343822592394107527925512581501473799882982862270062109700134295894576372218434936248384264842707394942208702060697477414787631498601 | 13308752491396034188326608626799821205891699830056986616007379342810390214064853530529734893102953718542832961066262693647470804760869827769238293409442788 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5056060101,
-0.0355492558,
-0.1626725493
],
[
0.1113308886,
-0.1727839135,
0.0237248788
],
[
-0.3719840661,
0.5154785939,
1.1382994893
],
[
-0.1717918787,
-0.0884747717,
2.5431866517
],
[
-0.8134572557,
-1.4282120731,
2.6068398202
],
... | [
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_5439"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3131/MD_5960025953971925116563131.json | null | {"dipole-moment": 4.1576, "electronic-spatial-extent": 1270.414, "enthalpy": -422.521684, "heat-capacity": 33.313, "homo-energy": -0.23756, "homo-lumo-gap": 0.2243, "internal-energy-298K": -422.522628, "lumo-energy": -0.01326, "polarizability": 77.83, "zpve": 0.155136, "hash": "5960025953971925116563131212152325119450984743474605623182905998464775044370216030453461415963932921389247563719215806696419291814933649536085086960209515", "id": "MD_5960025953971925116563131"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7103149393201250052501663 | 7103149393201250052501663292445697446119368087772049890514821557356270364213258729145194907103648973030556392133523975868383453876684927474295215579529505 | 2025-04-16T16:30:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.654629 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2963580613227531119665795 | 2963580613227531119665795750072120522122222099486849899403844076146510728444079071959610807927121387134469789540979675497103770661055027527404994726424147 | 531920974803237953935513935033242693313599716764491979239829389628301460258513586304711130248782358794896300831792629430171784393939061104481667918981411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4613908389,
-1.307411867,
-2.8428202653
],
[
2.3135786984,
-0.0263666878,
-2.711547186
],
[
2.6811034258,
0.4286990685,
-1.3040640323
],
[
1.5799644308,
0.4133526478,
-0.261923127
],
[
0.9532224984,
-0.8378746928,
0.0564344222
],
[
... | [
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_0189"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7061/MD_7730157952879001045067061.json | null | {"dipole-moment": 0.096, "electronic-spatial-extent": 944.4913, "enthalpy": -422.52898, "heat-capacity": 28.27, "homo-energy": -0.2428, "homo-lumo-gap": 0.32538999999999996, "internal-energy-298K": -422.529924, "lumo-energy": 0.08259, "polarizability": 73.6, "zpve": 0.159969, "hash": "7730157952879001045067061945799788259420070761502779700692643010320175745943034246894192563999843596140982758698274061419923270632428316937954833141052894", "id": "MD_7730157952879001045067061"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7099653467585724758489047 | 7099653467585724758489047865744342982529145934384566646137734422160133520148551827188711070280687647555531080663417288530370815471519486678606922961661707 | 2025-04-17T18:26:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.285879 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4550500431735514474653736 | 4550500431735514474653736693229675777550207885270867380296997107935963025183750801150411404524412947358562605237853737287421505092066696919795123696091876 | 3410026805140952500698258209131052388925883508579001823826204771787594866126688303196191064260026528631475486974589362311035893708713086825095014940459104 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.316729044,
0.8633147177,
0.2018154605
],
[
-0.0790047797,
0.327830638,
0.2423090146
],
[
-1.2141311491,
0.9965899893,
0.0089854471
],
[
-2.4209812694,
0.1558779952,
0.2209396532
],
[
-3.5267328867,
0.3695685786,
-0.5857362842
],
[
... | [
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_2966"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5851/MD_4466356426529585881395851.json | null | {"dipole-moment": 2.5166, "electronic-spatial-extent": 1231.9837, "enthalpy": -422.54834, "heat-capacity": 34.315, "homo-energy": -0.20935, "homo-lumo-gap": 0.22984000000000002, "internal-energy-298K": -422.549284, "lumo-energy": 0.02049, "polarizability": 78.1, "zpve": 0.155797, "hash": "4466356426529585881395851892726248413519954508117867118850387174728508915724123809570945895311728406896094546052262995836025057742521237480242977020846988", "id": "MD_4466356426529585881395851"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7099282552959184129025099 | 7099282552959184129025099512844889353533681472918552848603414253781784484353285113922638398707636986256421316285972232453735050813524257606361801416521193 | 2025-04-16T16:07:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.251484 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2267060081286443966718282 | 22670600812864439667182826607201252050757266873210075464460646336513960245739435000904604590943680714570219783982735978291025350466180267416235027317603 | 9361720369803603693335631856624093081911494474191545082788091425661983431176573969820831090380723238610275656808007517203524833491281358469437265196292561 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.059170516,
-0.0307854323,
1.2359659041
],
[
-2.0719497174,
0.1196464838,
0.0995875288
],
[
-0.9467692577,
-0.9571904241,
-0.0072150035
],
[
0.0960825184,
0.1665743911,
0.1462778456
],
[
1.272228108,
0.1724032525,
0.3712377242
],
[
... | [
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_3971"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2551/MD_2339616943533087780922551.json | null | {"dipole-moment": 3.9894, "electronic-spatial-extent": 1109.6, "enthalpy": -422.54659, "heat-capacity": 33.513, "homo-energy": -0.23524, "homo-lumo-gap": 0.22132000000000002, "internal-energy-298K": -422.547534, "lumo-energy": -0.01392, "polarizability": 75.69, "zpve": 0.155418, "hash": "2339616943533087780922551960750097173450870623709617486639947571886840905847693094159494941217030134544416783291772873414289593539230227764205644114684281", "id": "MD_2339616943533087780922551"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7109981474457766262162642 | 7109981474457766262162642913361653968623419074717199179353947390867523462397893687882486276486488420451563806977132832741310248173321250513007238077322173 | 2025-04-16T21:27:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.94024 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7717737671724990830998609 | 7717737671724990830998609133647232570940527268969755212132781345236855092626054735203979246760236185416024346445111102404723663398743626624456985497279775 | 4395962404318227420997824583523553728992827969395215298420723661808515685858323348585695548380827030210167666313287548720829039733737473542616710951324378 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.304330581,
-0.9424525402,
-1.1551034611
],
[
1.7768275472,
-0.1034303501,
0.0028483719
],
[
2.5476428562,
1.2471382786,
0.2301806289
],
[
3.0367641814,
0.7269931803,
1.5849708878
],
[
1.7921247093,
0.4489044399,
2.4578703491
],
[
... | [
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_3985"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0331/MD_9102879716730370530370331.json | null | {"dipole-moment": 2.6266, "electronic-spatial-extent": 1175.8487, "enthalpy": -422.535718, "heat-capacity": 33.064, "homo-energy": -0.236, "homo-lumo-gap": 0.20299999999999999, "internal-energy-298K": -422.536662, "lumo-energy": -0.033, "polarizability": 78.18, "zpve": 0.155652, "hash": "9102879716730370530370331985687071038139550611892761036048501583208240218359543334398457796626342586055976693307284244801176511411932299254225694166371127", "id": "MD_9102879716730370530370331"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1259734215788110358717745 | 12597342157881103587177452516772612455468590565558130735081329784707055223255121335085561339195230782347122816597551686857868513381191019962799872234581413 | 2025-04-16T16:33:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.561966 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1154815425913160986924360 | 11548154259131609869243602490423379302769077499597973514927320362001959929122010076735630127795463501271478130047149599996975815536914968238295755917432734 | 3778607652013730598147785004492774136062647334624461073292215768243465108777628743630121723199721868545281416710856975241182092906629218051539559109517966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6188479056,
1.9161612635,
1.0110205172
],
[
-0.1104013445,
1.8737216827,
0.958432175
],
[
0.3384786283,
0.7915909041,
0.3231612011
],
[
-0.8077776458,
-0.041102802,
-0.1954868991
],
[
-0.9669740532,
0.2784995501,
-1.5887492733
],
[... | [
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_0353"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5210/MD_3923530469362375062665210.json | null | {"dipole-moment": 1.7541, "electronic-spatial-extent": 1021.8022, "enthalpy": -422.561662, "heat-capacity": 28.369, "homo-energy": -0.25065, "homo-lumo-gap": 0.26325, "internal-energy-298K": -422.562606, "lumo-energy": 0.0126, "polarizability": 75.5, "zpve": 0.160282, "hash": "3923530469362375062665210919950238394563063212618059889125876374429470422350460644609080090062208942878286866262067258707992496851601781454475670727663941", "id": "MD_3923530469362375062665210"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1259535132837605995761692 | 12595351328376059957616926382355267955020933965814378772665780424450923642615904522155138795939804807743350971429465849113538094700854671625582784699112395 | 2025-04-16T16:07:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.761235 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1227138557437063775412749 | 12271385574370637754127497865333618635518502640201354041767449246926237360635799830588751307273406583578236076049283019019492603394495362626621427116128326 | 10093873940993755860324041949133455479673152623816993763575441984191629439381517646820846093450210554506300324550172341323945047219753305118924792780838524 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.217701614,
-0.8046819859,
1.182908247
],
[
0.2972194659,
-0.3597193527,
0.0675273993
],
[
-0.7305065991,
0.5237979276,
-0.5961069834
],
[
-0.1115349599,
1.8235050496,
-1.1202224004
],
[
-0.9950173253,
2.5426077301,
-2.1358428963
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0954"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8728/MD_3470376648062215918098728.json | null | {"dipole-moment": 3.8478, "electronic-spatial-extent": 1861.2769, "enthalpy": -422.560924, "heat-capacity": 33.772, "homo-energy": -0.25038, "homo-lumo-gap": 0.22874, "internal-energy-298K": -422.561868, "lumo-energy": -0.02164, "polarizability": 79.48, "zpve": 0.154363, "hash": "3470376648062215918098728594862252425957101832318465565637695196311226132473889944842483955015914865189974742641754873047666589926458927028319203272089931", "id": "MD_3470376648062215918098728"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1259908302931008960410969 | 1259908302931008960410969403105309084230711852569978396621041761494506860318140391801859799871538070083757344717306510195396161021198746750436393144271206 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.145822 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1068458204234380045688419 | 10684582042343800456884198941120101632032035827461161296178466322923192605943374640427592698435989486641639500259743426599744243107201577578034298007982886 | 443173057554980046437203007102210834470382138901174653004417247888225497596151841958527291101682139670868448021258381943585512969431376014083550335729498 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7260939325,
0.8933920585,
-0.0090874513
],
[
0.7415531986,
0.1043018231,
0.6346948433
],
[
-0.3433316437,
0.9793260241,
1.2740084024
],
[
-1.4249966229,
0.2821989527,
2.0707521322
],
[
-2.6513113867,
0.6851189534,
1.7211915788
],
[
... | [
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_5625"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7942/MD_5123412360722984024357942.json | null | {"dipole-moment": 2.338, "electronic-spatial-extent": 1088.7177, "enthalpy": -422.543916, "heat-capacity": 32.941, "homo-energy": -0.23266, "homo-lumo-gap": 0.24179, "internal-energy-298K": -422.544861, "lumo-energy": 0.00913, "polarizability": 75.82, "zpve": 0.157248, "hash": "5123412360722984024357942684425184369333173258385988090732169507666291724276457368141944384929123598699324972360058128100933797482690590836894240001161852", "id": "MD_5123412360722984024357942"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260049143954368055417025 | 12600491439543680554170255865510858457423014066693869948359948768025061466980952708883115234468938362019064536617657151970737681181192459133375980066075481 | 2025-04-16T21:22:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.237669 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7941417414036132294300136 | 7941417414036132294300136832921448229938307251935974819729121030788071507102163615754869913467931048867303596683457896658070950565756288182203385836716512 | 11214459540990513363117074124802492617867181201269588363289246789668341777533160262171570722922031545606392115332307298301335505176064821556293604857703841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1366599137,
0.4247349889,
0.0559248441
],
[
1.0187554666,
-0.794281951,
-0.0254549084
],
[
2.2125972534,
-0.7908570783,
0.7798968914
],
[
2.3514018659,
-0.7843533009,
-0.6335759759
],
[
3.0658800018,
0.375128743,
-1.3558752452
],
[
... | [
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_3713"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5698/MD_5843793327978249740375698.json | null | {"dipole-moment": 3.2144, "electronic-spatial-extent": 1102.7735, "enthalpy": -422.511711, "heat-capacity": 30.411, "homo-energy": -0.2399, "homo-lumo-gap": 0.32374, "internal-energy-298K": -422.512655, "lumo-energy": 0.08384, "polarizability": 74.7, "zpve": 0.157231, "hash": "584379332797824974037569800027129982693663320787148772821318784986400065203611491746626697112520146249733226909098210969335363272221511951877995051118683", "id": "MD_5843793327978249740375698"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260247394540639986197224 | 12602473945406399861972242768054132706553935061376740893214088772707794333769544141754802922200857601756620976545398090964567075477857123437765349875801362 | 2025-04-16T16:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.895641 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3968484890039145184814075 | 3968484890039145184814075791910599729207970559132667614363863815728220344766435922298135690898409551141518527539547605701611000439017758775300464636276118 | 1387890702807899030353739434537713316480856815308727616285998253126889831684463825163066892769916853512717793463466805498286906555812546331157801300479477 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5668943182,
0.0194227122,
0.5190907739
],
[
-0.7163184409,
0.5421182406,
0.782145336
],
[
-1.4747517046,
-0.118496425,
1.985857241
],
[
-2.6602279607,
-0.4132915954,
1.0493687807
],
[
-3.5126010038,
0.7406344934,
0.8631730297
],
[
... | [
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_2191"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9465/MD_8951526865025361067099465.json | null | {"dipole-moment": 1.3427, "electronic-spatial-extent": 946.9676, "enthalpy": -422.536348, "heat-capacity": 29.783, "homo-energy": -0.24168, "homo-lumo-gap": 0.30716, "internal-energy-298K": -422.537292, "lumo-energy": 0.06548, "polarizability": 73.37, "zpve": 0.158392, "hash": "8951526865025361067099465874636125197518851925118603240286992495321336410672850474526145941554718778048275969719904144880985251096093758577181956556955742", "id": "MD_8951526865025361067099465"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260186975931743303857399 | 12601869759317433038573998179341583066778108915548128414530384603658372080437586692163222312806914028884880471710795779379189740738560123507880379487738294 | 2025-04-16T17:06:23 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.412557 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7174305078023556425743231 | 7174305078023556425743231147244539875485520025968154770519101957709138106408547748809741892142010395827625798839071653890837054036606559503989257880008002 | 9784822117716865234259151744693152699965735702901185324306682542762169018324155724309255391899767058669160931673645619743235697699966425448496399501635263 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0191099353,
1.5433313316,
-0.0831323982
],
[
-0.0140502339,
0.0115264435,
0.009009417
],
[
-1.3675417259,
-0.4622432687,
-0.0712433387
],
[
-2.0694676009,
-0.6420597252,
1.1568516352
],
[
-1.3336183528,
-1.7588230813,
1.888922834
],
... | [
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_4521"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9492/MD_1337708043354815836949492.json | null | {"dipole-moment": 1.8296, "electronic-spatial-extent": 1147.2785, "enthalpy": -422.517613, "heat-capacity": 30.699, "homo-energy": -0.24058, "homo-lumo-gap": 0.24758, "internal-energy-298K": -422.518557, "lumo-energy": 0.007, "polarizability": 78.25, "zpve": 0.157809, "hash": "13377080433548158369494926122517202887868696909524330333675563603343935916744893546121308411734792172303834086969273871822845451859832180581108132405593600", "id": "MD_1337708043354815836949492"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7130618694879054373271484 | 7130618694879054373271484412937078819198767490314598018991870397585135352821086800938465513821548564283361542138350982477998161661686083774104590002290984 | 2025-04-16T16:33:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.788926 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3554965838426773507734961 | 35549658384267735077349613842823178410177676491743067795523613278209607259171749138870379734210756994114750821270117463641027398946084148540954271899882 | 11670674556379239603180866463516352839751492313862841195236638495462227844849948809553181526600857435341293664953702227635637758277672825237692834446961246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1684955596,
-0.2337559566,
0.846447366
],
[
-0.9699704047,
0.4856803323,
0.4848291851
],
[
-2.3043919595,
-0.193010109,
0.630580268
],
[
-1.7276615435,
0.060946401,
-0.7430668835
],
[
-2.3163717375,
0.9093113384,
-1.8839619652
],
[
... | [
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_3736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5172/MD_1233685052596081885805172.json | null | {"dipole-moment": 2.7353, "electronic-spatial-extent": 1055.6886, "enthalpy": -422.493354, "heat-capacity": 32.493, "homo-energy": -0.24712, "homo-lumo-gap": 0.30504, "internal-energy-298K": -422.494298, "lumo-energy": 0.05792, "polarizability": 75.41, "zpve": 0.155983, "hash": "12336850525960818858051724501902591525077580502089984586882731413666163892692348099893287973401816606726730472459454255154676717384932576785791917337234978", "id": "MD_1233685052596081885805172"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1262129528048213515672200 | 12621295280482135156722001453919521248160111836518591973756899090551294860204956386338307588166871073134446008018439467630200667238342218215061730197782734 | 2025-04-16T16:42:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.839158 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7188444432006016238238739 | 7188444432006016238238739195947722118993439042192496234416605681528564623487570084164013576757114263358188821926734605858504703136021483497449432926450600 | 5834216529319598354178613840512860223567536283173988413570993593048079104756324258233237338726698440828963618327934400359323707517449386941605976821450811 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1901388739,
0.9335933174,
0.474208472
],
[
0.8468222678,
-0.4604260863,
-0.0636224902
],
[
1.6925234091,
-0.8440299521,
-1.2479250854
],
[
1.6193587365,
-0.1905502283,
-2.6535088209
],
[
2.1330660744,
-1.6013090093,
-3.0031866729
],
... | [
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_5008"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2563/MD_6189024513379624788842563.json | null | {"dipole-moment": 0.5075, "electronic-spatial-extent": 1042.83, "enthalpy": -422.49694, "heat-capacity": 30.539, "homo-energy": -0.23656, "homo-lumo-gap": 0.30659, "internal-energy-298K": -422.497884, "lumo-energy": 0.07003, "polarizability": 73.15, "zpve": 0.157024, "hash": "6189024513379624788842563573964080541577803668092724970565422324405464766869689336308401459110200130270989916725537146866899772626089609264071740408599896", "id": "MD_6189024513379624788842563"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1262656920776263996042908 | 12626569207762639960429082762744183856407759258731047750632590458998744799478762561422337653901315230554536501490249093221692267277701404162316386094026042 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.549847 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8377515835927035405567618 | 8377515835927035405567618174608669352956466023728126049462900644605370359647547367193093174372573451848951332139603776614272682905167478946539423656783074 | 8188100949239360369690380634400650242787933925405910689470343144941303546418352956904871690822998648520807497057409832566630318880622231478923755883381904 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1748927065,
0.0960747693,
0.3935701741
],
[
1.083593878,
-0.406051273,
-0.7105965272
],
[
2.4821128587,
-0.1002355628,
-0.4657176133
],
[
2.5785156582,
0.7006543907,
-1.6591761609
],
[
1.1192620806,
0.3989733503,
-2.0301408347
],
[
... | [
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_4427"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6751/MD_6102943960920526319696751.json | null | {"dipole-moment": 2.413, "electronic-spatial-extent": 1075.9853, "enthalpy": -422.484931, "heat-capacity": 31.228, "homo-energy": -0.242, "homo-lumo-gap": 0.31513, "internal-energy-298K": -422.485875, "lumo-energy": 0.07313, "polarizability": 74.56, "zpve": 0.155981, "hash": "6102943960920526319696751607766949635422845533316789452974933078846190265498371619843300741417328544240506337041303643521534734617286528113207376415912328", "id": "MD_6102943960920526319696751"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1262506872487692048267512 | 12625068724876920482675123358302182292992740084547102078597057814104368714940314456991235389026374770481736677449065832606966050557986379367901689292475870 | 2025-04-16T16:04:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.664325 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4968117390018676070774062 | 4968117390018676070774062330273810955340433220862176574783606273856281645251408181536398307745693964508709480621959683946795469359123551148100354019900867 | 5789466394221060601847147487955227240799747081992355288894882065497507308349806917588643259797033414464384288678126216957285876247886684590067723023233785 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6492429492,
1.2556474416,
-2.3359893185
],
[
-1.2939073195,
1.8825547834,
-1.0281607857
],
[
-1.1981568988,
3.3179373872,
-0.9645772424
],
[
-2.0624915692,
2.650230258,
-0.0319634913
],
[
-1.1760891755,
2.1589560056,
1.1175876667
],
... | [
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_2046"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6277/MD_1203652186866123401086277.json | null | {"dipole-moment": 2.2158, "electronic-spatial-extent": 1067.5197, "enthalpy": -422.488771, "heat-capacity": 31.504, "homo-energy": -0.24305, "homo-lumo-gap": 0.31761, "internal-energy-298K": -422.489715, "lumo-energy": 0.07456, "polarizability": 74.55, "zpve": 0.15579, "hash": "12036521868661234010862775769433360914282281528155636506332760953160362208018966166285935676172208576855173077423998112203999179986657725691037005554628466", "id": "MD_1203652186866123401086277"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261610789307446737361115 | 12616107893074467373611152400827124815683162914977122927917388496996169656119567419401838402348516746565814902233895482011069075027124660188938198252192619 | 2025-04-16T16:29:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.544342 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6199048560946411045495386 | 6199048560946411045495386495096967123575970832801007980011925879184919524761954701504270993666129613609013592318115470374859949634505015812880579947014645 | 4585596560661297071486982042720515847037361582882794782554043436835317326051520199080420526573379079739532224763754622404924125520160621504184230096307479 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.9867908716,
2.7319671441,
-1.6587641149
],
[
-2.8032653301,
3.0947078688,
-0.7865722119
],
[
-2.2811416299,
1.9190920782,
-0.0856457904
],
[
-1.0466813951,
2.0192139371,
-0.8082903793
],
[
-0.3988608642,
0.7380938812,
-1.2469287939
]... | [
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_3900"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3603/MD_8777358922474911732293603.json | null | {"dipole-moment": 3.3384, "electronic-spatial-extent": 1384.6373, "enthalpy": -422.518544, "heat-capacity": 33.215, "homo-energy": -0.23692, "homo-lumo-gap": 0.21464999999999998, "internal-energy-298K": -422.519489, "lumo-energy": -0.02227, "polarizability": 76.79, "zpve": 0.154297, "hash": "8777358922474911732293603183597227651382632004565904853271279213356131943899999721029508345608286627670605292886811162246273760122562963788817566399631639", "id": "MD_8777358922474911732293603"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261334984426659217691732 | 1261334984426659217691732624967315525672219110355667382817005703756442403459098501984216512932200761182160848802837183036589536136984266194054719939587109 | 2025-04-16T17:54:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.90668 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9708178196277939949934900 | 9708178196277939949934900214004299589578352666266127051045768244084847134835437922805897523777676092462231029326347166820616920481217837152964524310571022 | 853219437216045920489115456505998787284175038451975501623787750557808784812960734919104617680224071940916371269152535581405692930178522110168341444398141 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.9701647254,
-1.5651841006,
-1.3420340122
],
[
3.5939657054,
-1.9053422237,
-1.8741614576
],
[
2.9121443245,
-2.7941826569,
-1.411419468
],
[
3.0695003611,
-1.0780623737,
-3.0118540374
],
[
1.5838115168,
-1.0312024431,
-3.3173579169
],... | [
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_1095"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2973/MD_6082592616471060726042973.json | null | {"dipole-moment": 2.1411, "electronic-spatial-extent": 1162.3282, "enthalpy": -422.570603, "heat-capacity": 32.162, "homo-energy": -0.24487, "homo-lumo-gap": 0.22286, "internal-energy-298K": -422.571547, "lumo-energy": -0.02201, "polarizability": 75.62, "zpve": 0.156394, "hash": "608259261647106072604297325281819313497565793535413980730947458882105629123968241353363804712894844441891982975363904770782597968707408506610678945139853", "id": "MD_6082592616471060726042973"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261359705738349523301846 | 12613597057383495233018460296424643310075648128817802931131377799202003662113456497767779384711874579580741652418904978135961724429968824618922051393867976 | 2025-04-16T16:32:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.642429 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1378290459441101716341516 | 1378290459441101716341516573399679854726186898613617622232418802622859690935262289564691430581273839518693963473864423164439858018588270173107033032939266 | 7571328137390303614115726454880409219910228925796102306745958035087016085744296235576752103604025278440832166550038659359645379382743953885634298367875499 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2759777517,
-0.4317375334,
-0.5891094716
],
[
1.2419540418,
0.132263451,
0.4368124505
],
[
1.3828686304,
1.5327139605,
0.1929085845
],
[
2.2289818244,
2.1609091511,
1.0712518
],
[
3.7313476855,
2.099588551,
1.0093059044
],
[
3.0... | [
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_5961"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5852/MD_3899283872947410146285852.json | null | {"dipole-moment": 1.2515, "electronic-spatial-extent": 1320.8581, "enthalpy": -422.450523, "heat-capacity": 32.371, "homo-energy": -0.23004, "homo-lumo-gap": 0.2938, "internal-energy-298K": -422.451467, "lumo-energy": 0.06376, "polarizability": 75.45, "zpve": 0.154809, "hash": "3899283872947410146285852535337978968504404622246642456511053623013081463437590431904757659544717907757798801190035616350654829128332200768740052349674356", "id": "MD_3899283872947410146285852"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261396910930814132195924 | 1261396910930814132195924326833712236040547635878966507011580062575706793604284267476277376608001206043549636205855397168732659622699852348176525092446120 | 2025-04-16T18:14:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.436358 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3960117950059244801100332 | 3960117950059244801100332691488380211382547147091600696350534593839040680129465663391639515477243534045024652595058596802174647692178308981542202352207352 | 11164609690776999189397798015838858421902432843590015757724285195171988663549659898922044059243891933983392265406005156403309671067712325080006284645207577 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5684505331,
1.0063760048,
-0.8938997172
],
[
-0.0767690032,
-0.0417635827,
0.1029398146
],
[
1.3470653664,
0.4703471471,
0.4226170737
],
[
1.7263252678,
1.203581218,
-0.8988086603
],
[
0.5644941587,
1.2655108371,
-1.7152643292
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0633"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9726/MD_8001587488586771549839726.json | null | {"dipole-moment": 2.3613, "electronic-spatial-extent": 1107.2612, "enthalpy": -422.554178, "heat-capacity": 29.735, "homo-energy": -0.23291, "homo-lumo-gap": 0.24437, "internal-energy-298K": -422.555123, "lumo-energy": 0.01146, "polarizability": 77.12, "zpve": 0.158246, "hash": "8001587488586771549839726953046034463395829559054388643371361352070727279309471342423769986913123984651137798199713809108892239247738041107718510723605959", "id": "MD_8001587488586771549839726"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261165112235691297141731 | 12611651122356912971417318264562936892680497165192103641496428363307538483009735849824061847314631245031081927048390291416537042029764032091037402665337919 | 2025-04-16T17:29:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.475225 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1303232298736145615447518 | 13032322987361456154475188653915541068243423160722351064529692440858971822849417246927781471977219660157261162809643022607366337519068596728117913125598069 | 1441289189900895910076535688938129194415889696410669535822907177290859812104472898926822901690748268312029495830109357541384425280406886593730911207892794 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1606922713,
1.6770036356,
-0.2535667833
],
[
0.0630258169,
0.1836894279,
-0.059650082
],
[
-1.1965311193,
-0.5742299904,
0.5265201973
],
[
-0.5105374301,
-0.538430278,
1.9506669511
],
[
-0.8697341077,
0.5841020076,
2.7349036946
],
... | [
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_3850"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3326/MD_5398831476247213476963326.json | null | {"dipole-moment": 1.8332, "electronic-spatial-extent": 1065.8926, "enthalpy": -422.519294, "heat-capacity": 32.688, "homo-energy": -0.22764, "homo-lumo-gap": 0.22419, "internal-energy-298K": -422.520238, "lumo-energy": -0.00345, "polarizability": 78.4, "zpve": 0.156273, "hash": "5398831476247213476963326456924568217457710726570135469619570516209266036647418865610771166923138725932477743934456741917015435420673676329729735984078495", "id": "MD_5398831476247213476963326"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1261936167486850706051588 | 12619361674868507060515887958684629324341630451130661674537777792893510131878016061241573781289147501521221084907311261538459396885850345392251025349436251 | 2025-04-16T16:28:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.521775 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5800699416951357965108799 | 5800699416951357965108799938830344963110721753812516236342941146037737912786610544822816567611132561069180363994362027430196129562345904009208248480896382 | 4208282985732545731761013887623065784061770992998016773124882331389774948215123350821268668855052547130718374056589525067101669360691982473094362339219409 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.006728523,
-0.372765768,
-0.727491829
],
[
0.1983826204,
-0.0608108886,
0.1107053187
],
[
0.1684439639,
1.2555312668,
0.8309527076
],
[
-0.9730278598,
2.2196463004,
0.4058343402
],
[
-0.0328104427,
3.2553457572,
0.0779501306
],
[
... | [
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_0811"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5639/MD_8353338890381934965615639.json | null | {"dipole-moment": 2.7573, "electronic-spatial-extent": 1051.1048, "enthalpy": -422.556895, "heat-capacity": 30.341, "homo-energy": -0.25336, "homo-lumo-gap": 0.22537999999999997, "internal-energy-298K": -422.557839, "lumo-energy": -0.02798, "polarizability": 74.73, "zpve": 0.157521, "hash": "8353338890381934965615639341194532122546861263061537454009357727983306530668474324790609374628533439364578597678936220240435882130434214370843325558350852", "id": "MD_8353338890381934965615639"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260341762559573184468565 | 1260341762559573184468565903147016681778855332755111768537518959732285253745850877782742109477291613069399386684911987686829088636120837759746791181830437 | 2025-04-16T17:07:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.147681 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1032356907019263003119010 | 10323569070192630031190103993390509551451332797505918812324111283335933419688732770430180467770468708511005581785059789180392468316235764957043223400978229 | 4690936539315791707027718717002323371965919519798505371024758140157765044728298873609459541950480718679503971635765715097718465322470024390207115150529499 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2512811743,
1.1926253424,
0.0655661027
],
[
2.7165095395,
-0.2127411025,
0.3051733363
],
[
1.3086880444,
0.0563009968,
-0.2271228758
],
[
1.7034435864,
-0.5231030963,
-1.6023152462
],
[
0.9125480335,
-1.5428584445,
-2.1668732681
],
... | [
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_0137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5428/MD_7310182074887789281695428.json | null | {"dipole-moment": 1.9417, "electronic-spatial-extent": 1047.1573, "enthalpy": -422.509434, "heat-capacity": 28.323, "homo-energy": -0.25043, "homo-lumo-gap": 0.33275, "internal-energy-298K": -422.510378, "lumo-energy": 0.08232, "polarizability": 73.9, "zpve": 0.159852, "hash": "7310182074887789281695428433977799956474106416008787084483207015489283158580374097074463407580153454306019475511173670564839878709083079790124779854369675", "id": "MD_7310182074887789281695428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260366444267735029338062 | 12603664442677350293380627281383258677744430759977996571723434903691642764609397732882219972222848452166938204263092994774552213775531275462075131082915754 | 2025-04-16T18:26:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.997502 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1288760100721073544338213 | 12887601007210735443382131625336728952276792357990684154655974010998203378847768676779013900798386204875761394664527389376893561315374258190337737258722761 | 7056343950731143381004773516195814585016972918956585565416482859279250133091283626292808010578278250584490510038661773806411605442843776836808621479091676 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0887668148,
-0.5308946779,
-1.0894828239
],
[
0.9408125175,
0.1218168287,
0.2802738911
],
[
1.8370536195,
-0.4982742663,
1.3958943091
],
[
2.9566461582,
0.5766232935,
1.0689181576
],
[
2.1217629345,
1.5107847603,
1.951135056
],
[
... | [
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_2839"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7692/MD_1145027614696078718927692.json | null | {"dipole-moment": 2.5306, "electronic-spatial-extent": 1109.3101, "enthalpy": -422.502051, "heat-capacity": 33.259, "homo-energy": -0.23784, "homo-lumo-gap": 0.30219, "internal-energy-298K": -422.502995, "lumo-energy": 0.06435, "polarizability": 74.52, "zpve": 0.156092, "hash": "11450276146960787189276924027146953655676589756516962633246596470895076632493583227675696079562853074734599911909740158515714077868978031214191693615133720", "id": "MD_1145027614696078718927692"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260767309356126928687876 | 12607673093561269286878769765882545551847746521069700370080311197564744604392167987086419814234494718447677740075107729131698920848619000900686047845619032 | 2025-04-16T20:34:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.398199 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3651683709377468026076142 | 3651683709377468026076142033458841768963186980490906376070052556760953170116683084429592792578294196570809597356261579271667499322546145652748454195718105 | 417814843030685850022210302722598486870700192935257766138465247088455239086806112124810849917699339786377597023002490044570195220806681652381876598389803 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5074082302,
2.0193656261,
-1.4473109772
],
[
-0.7989930307,
1.4175642683,
-0.063720676
],
[
-2.1834521332,
0.7979296337,
0.0880530901
],
[
-2.7522719146,
0.6250630521,
1.5315188029
],
[
-2.7571444291,
-0.9195402974,
1.3379290746
],
... | [
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_3383"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0113/MD_5773953372337242753730113.json | null | {"dipole-moment": 4.2493, "electronic-spatial-extent": 1092.1572, "enthalpy": -422.589864, "heat-capacity": 30.481, "homo-energy": -0.26102, "homo-lumo-gap": 0.27636999999999995, "internal-energy-298K": -422.590808, "lumo-energy": 0.01535, "polarizability": 74.6, "zpve": 0.158251, "hash": "5773953372337242753730113690028367871872093434150318794332299437071099990628720658461576616635515386352665888713240813241083486037343634024869390327599202", "id": "MD_5773953372337242753730113"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1260455243040511727479666 | 12604552430405117274796668144127325329893019768109730471317865642115220566637181074228853893777210537341454979727060888858006932882529873292441926172717286 | 2025-04-16T20:41:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.805961 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7819072410931195130535179 | 7819072410931195130535179140257473428674180577497063263220096092830681990351498967766841869514711962637710238571922352495115025028318464689782768460902233 | 1123391966346026848539922344436691314814642052198400189105708390241091866937514705670461456507495652747782639903185085944674945868487097279712292809142217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.116599489,
-3.5100247041,
0.3341328478
],
[
-1.7413415449,
-2.354665793,
0.8399705114
],
[
-1.6145843202,
-1.0827558149,
-0.0662358342
],
[
-0.8078767743,
-0.3892147582,
1.0430101095
],
[
-1.6334047582,
-0.3270318685,
2.2972218845
],... | [
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_3865"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0577/MD_1325743500304264836890577.json | null | {"dipole-moment": 2.4394, "electronic-spatial-extent": 1192.2052, "enthalpy": -422.493964, "heat-capacity": 31.963, "homo-energy": -0.24865, "homo-lumo-gap": 0.32763, "internal-energy-298K": -422.494908, "lumo-energy": 0.07898, "polarizability": 75.91, "zpve": 0.156509, "hash": "13257435003042648368905771177059859719497925334434585183084568436648887202700084690703886453430529246034542542503727385178421181948806743997461664257117436", "id": "MD_1325743500304264836890577"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1262745034223211980376814 | 12627450342232119803768144598443015622719022256269520395350458738598622038833131808141342991711950795027681733094115692773949909563693094834638961176131945 | 2025-04-16T16:03:23 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.571871 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2236597911549488262672867 | 2236597911549488262672867524598664654003017132702169370817842192600857543481567050450291752424204797858508108232263921753870200673264991533606550587127976 | 12890974135785159773092087298513211967321217786489918982571495637234744985277729182972822184405866756890207100199771405698704097146297361662068949003152958 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1222638181,
-0.0738546206,
0.0292532848
],
[
1.3939972018,
-0.0698113192,
-0.0573167168
],
[
1.8721221086,
-0.7985284775,
1.067345714
],
[
2.0664166136,
1.344855412,
-0.1286375605
],
[
3.0352162377,
1.1529852428,
-1.3378843287
],
[... | [
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_1557"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0679/MD_1067469731455164052740679.json | null | {"dipole-moment": 1.9243, "electronic-spatial-extent": 954.8317, "enthalpy": -422.561568, "heat-capacity": 31.203, "homo-energy": -0.23823, "homo-lumo-gap": 0.24107, "internal-energy-298K": -422.562512, "lumo-energy": 0.00284, "polarizability": 73.62, "zpve": 0.158055, "hash": "10674697314551640527406799647090737456641669578860678613707265492841942428437461105738305880855883269878177138577750061344629258223960905643669018645348301", "id": "MD_1067469731455164052740679"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1262700589315837776513396 | 12627005893158377765133962809556447552132340820279428985937887384801933400904563729962281723976198065512611432428461423291040470934506180039567526998747195 | 2025-04-16T17:10:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.497031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5094828782616380855233639 | 509482878261638085523363935879089174498728499727747603990920913292536008503477006310199264273634121510593457228792647467726586385350720784083161753446552 | 11108604391148539933062249086122079438910560104993333335205900726306119338346332324419371226977321358450111344589553617109499193619993054566721013745106494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1681109424,
-1.2770720633,
-1.0247408213
],
[
-2.1872354024,
-0.7380537114,
0.0058014139
],
[
-2.7901206197,
-0.5522911738,
1.4412959328
],
[
-2.7736976016,
0.9908963564,
1.2455902905
],
[
-1.929201192,
0.8053829956,
-0.0315001841
],... | [
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_2388"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7276/MD_4727238108548226567397276.json | null | {"dipole-moment": 4.4088, "electronic-spatial-extent": 1082.7214, "enthalpy": -422.593717, "heat-capacity": 31.041, "homo-energy": -0.26252, "homo-lumo-gap": 0.27897999999999995, "internal-energy-298K": -422.594661, "lumo-energy": 0.01646, "polarizability": 74.53, "zpve": 0.157607, "hash": "4727238108548226567397276701421231263897053153685711476728168432301568366994030219640011223482760539471877525369532601813441813289160172279595125590756437", "id": "MD_4727238108548226567397276"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1263390438662178895828434 | 1263390438662178895828434028871970454500156110538819081349172196955048326748233779499727196112443666414147584734354287714980396160123928235197317819509749 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.420675 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5710899249942662633218690 | 571089924994266263321869076425557392787611354118291439901999117658037847586398891847487134290124866215095031424946401974004389926681229368388009604293015 | 5458115086141359719835159934431702063174316840142614207438992807355472039379412058644305731587501051600092895104014602110748947265740525207783506392215913 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.559187244,
2.4616051368,
0.1292713948
],
[
-1.0813137175,
1.1699224583,
0.0752166313
],
[
-1.8078705488,
0.785352605,
-1.2356352977
],
[
-1.7318238349,
-0.7851187747,
-1.2568059688
],
[
-0.9634463274,
-1.1464276346,
0.0428325727
],
... | [
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_2286"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0437/MD_4913706243823553838690437.json | null | {"dipole-moment": 2.5867, "electronic-spatial-extent": 962.7232, "enthalpy": -422.592013, "heat-capacity": 30.796, "homo-energy": -0.24194, "homo-lumo-gap": 0.22374999999999998, "internal-energy-298K": -422.592957, "lumo-energy": -0.01819, "polarizability": 73.28, "zpve": 0.15912, "hash": "4913706243823553838690437348365322747905789497660321776478847849662217606608872857929616643186353620831465758423209017396618775118883859431680861670313710", "id": "MD_4913706243823553838690437"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1263296112087317538828891 | 12632961120873175388288914667483846387913705713526777285930911326877597244292308727481099352104545941695195138158223644141513046478341286954759852565104477 | 2025-04-16T17:29:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.96522 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1334741134804682379078259 | 13347411348046823790782594848438386784384662496376579103574709281164095398563634771223095205495315380150150339364829895325058769060293186884986807710252594 | 3844430944461300694141314159596591801327201589357012324067820134444151308437402909567858746629565041764366712905898764469316563399989663852949163354223341 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2005192687,
-0.7379396044,
-0.3272332881
],
[
1.5292375923,
-0.0907571076,
-0.0518542946
],
[
2.2501890903,
-0.3372770464,
1.274212329
],
[
3.1189196957,
0.9050465034,
1.4765175458
],
[
4.3758379132,
0.828991908,
2.2978226925
],
[
... | [
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_1968"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0262/MD_1070136920108133406910262.json | null | {"dipole-moment": 0.7341, "electronic-spatial-extent": 1089.6644, "enthalpy": -422.537555, "heat-capacity": 32.357, "homo-energy": -0.25641, "homo-lumo-gap": 0.33029000000000003, "internal-energy-298K": -422.538499, "lumo-energy": 0.07388, "polarizability": 74.1, "zpve": 0.155791, "hash": "10701369201081334069102628024537376174950778234538418849390295116278044784222048202985145671563539822281151337326901523215215359680145574615206326847351420", "id": "MD_1070136920108133406910262"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1263541670371757084242892 | 12635416703717570842428929963342888810944870399429526533050037693723805892368764665585688105138970577632588090308616212422071313280495598588105139610301704 | 2025-04-16T17:35:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.350905 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3000270652921388057745905 | 300027065292138805774590517221587516393844458550198262745950907597658940683254373018531528675688266275541724338156825494038512251942504656077710533616613 | 1333008574122143684480670598340783764341689049946723174004080995664507599885383332843959072899700248467347368221826996738819288363475856808710485955929123 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2583215658,
-2.2440083635,
-0.0107635741
],
[
-2.4073473218,
-0.9881868903,
-0.0052012229
],
[
-2.6949859958,
0.1394846824,
1.0371084984
],
[
-2.1568272513,
1.1098129186,
-0.0361442484
],
[
-2.6212013453,
0.0990588889,
-1.1065435461
... | [
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_1816"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5947/MD_1032971408594174471965947.json | null | {"dipole-moment": 4.5316, "electronic-spatial-extent": 1066.3823, "enthalpy": -422.589475, "heat-capacity": 30.852, "homo-energy": -0.25867, "homo-lumo-gap": 0.27144, "internal-energy-298K": -422.590419, "lumo-energy": 0.01277, "polarizability": 74.91, "zpve": 0.157857, "hash": "10329714085941744719659474270748121392913603512807409129160977567035988902083241141423335809603246069856178067111154455650928578519667309795689004344153440", "id": "MD_1032971408594174471965947"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7143267319697224805638732 | 7143267319697224805638732908419530001678468002941953576409423207274490040276253280270242560453539588341004681158855056933205446678453485950782746871966519 | 2025-04-16T17:52:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.385618 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1030939648638582465706722 | 10309396486385824657067220229865510320131383200373132273947666374686187701289821257962167165281353922161555969384351835348424057435827636467447621860783524 | 2626722108830303088187144192280046749490349909941316133427198789078171103754527268765005632742885098218315520251702988879061796323034384705235046637962708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0874607672,
0.1139422094,
0.2718853316
],
[
1.3879961152,
0.1017030136,
-0.1145493471
],
[
2.1656788174,
1.4370661298,
0.1101217075
],
[
3.5691496682,
1.0758771416,
-0.4175241155
],
[
3.8095825639,
0.0285456848,
0.683588695
],
[
... | [
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_3270"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6858/MD_3309023402093863398746858.json | null | {"dipole-moment": 0.6218, "electronic-spatial-extent": 968.3914, "enthalpy": -422.517959, "heat-capacity": 30.696, "homo-energy": -0.23894, "homo-lumo-gap": 0.31445, "internal-energy-298K": -422.518903, "lumo-energy": 0.07551, "polarizability": 73.61, "zpve": 0.157866, "hash": "3309023402093863398746858943820816141915047285429632266998425460263837641391787578228865504252828450221816089804630683168377454247604912654093415811946153", "id": "MD_3309023402093863398746858"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7139148127425903292828165 | 7139148127425903292828165132600065944219527477143907268179469390315547375094453248378973488115751268967561917444553553788336302927651980477488558823318325 | 2025-04-16T16:55:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.81319 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3719264319677651644835148 | 3719264319677651644835148821941469442165976094942103763075597792463629871271036209852819524952826796430120277246172145482297598624282918839954826374768224 | 944043712984064736410129997340364709606652553901820196486580952364940468809250709103535394296918898839255016551770146718427202707066915613781817480886787 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6871466206,
-1.159642061,
-4.6272542033
],
[
2.3349475223,
-0.0213960439,
-4.0794453443
],
[
1.418769419,
0.8976451543,
-3.280379309
],
[
0.542190932,
0.5645444598,
-2.3334062392
],
[
0.2505631163,
-0.8116249914,
-1.7990316511
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3518"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9071/MD_2281553663700292347709071.json | null | {"dipole-moment": 2.8264, "electronic-spatial-extent": 1022.4349, "enthalpy": -422.531855, "heat-capacity": 31.563, "homo-energy": -0.23706, "homo-lumo-gap": 0.23315, "internal-energy-298K": -422.532799, "lumo-energy": -0.00391, "polarizability": 77.9, "zpve": 0.158454, "hash": "2281553663700292347709071905412811068169730946284769486897351193338566595235961153911131698310179859282286181541920110310320963249938293627993103218072197", "id": "MD_2281553663700292347709071"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7148259118538184427271956 | 7148259118538184427271956444298930005900808104064117877372258493111729053818793898218902254831939223092599229495796020105486092798928624083261438210093550 | 2025-04-16T16:51:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.718567 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1114723120364217918884284 | 11147231203642179188842844512135665884856971350880694623816781024855685918841282712695624214906045471666600849881004655112896689379286158457161914540172144 | 2151221170655310080698372754826764769079992990805333779628014016459504005827349602069260591046176479588211904319433575236793809548774765486389415570530297 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8018332028,
-0.4589190711,
1.1631006514
],
[
-2.1259723091,
0.4095035012,
0.2768563035
],
[
-2.5200008518,
1.9185273481,
0.402676943
],
[
-1.3067839463,
2.5806167805,
-0.2883631303
],
[
-0.2809000161,
1.9525050217,
0.6901304934
],
... | [
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_2677"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1695/MD_6588229188079878751021695.json | null | {"dipole-moment": 1.0036, "electronic-spatial-extent": 974.3911, "enthalpy": -422.566774, "heat-capacity": 31.092, "homo-energy": -0.23328, "homo-lumo-gap": 0.23782999999999999, "internal-energy-298K": -422.567718, "lumo-energy": 0.00455, "polarizability": 74.01, "zpve": 0.159128, "hash": "6588229188079878751021695316624279606317926625661224318811261085388936881285006038218452120958705735499699328236903297888157423534425242376085840178404290", "id": "MD_6588229188079878751021695"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7152338733583215660879821 | 7152338733583215660879821671528289744278623795129781822949875694534680897953128507535128514241605903513323861316784599429154910047507060108658640401045880 | 2025-04-16T16:10:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.597385 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3959949578553620562008306 | 3959949578553620562008306100612409918478347063834366070910055471887891740803391941775693258625762639013605660870672035717562472834719775328017219837967259 | 8735366397014631385245751002004534285128932210178487269614315604050490321500800202256180533752846737247831336030159154375620320729863397165157459864808988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3489191757,
-2.7374090714,
0.5515992939
],
[
-1.8310425854,
-1.9147923451,
1.6824581622
],
[
-2.7558134266,
-1.4875996363,
2.6890895046
],
[
-1.5949755521,
-1.1345745796,
3.4948639234
],
[
-1.0254400383,
0.1077592554,
2.7719776014
],... | [
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_5228"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8008/MD_1017311941174050175138008.json | null | {"dipole-moment": 1.716, "electronic-spatial-extent": 1112.3032, "enthalpy": -422.486478, "heat-capacity": 32.611, "homo-energy": -0.2284, "homo-lumo-gap": 0.30379, "internal-energy-298K": -422.487422, "lumo-energy": 0.07539, "polarizability": 75.1, "zpve": 0.155906, "hash": "1017311941174050175138008727646782439839438765090462176625628464080251196420277843611269968461235508677453266466394050404968578560005111830138481881253344", "id": "MD_1017311941174050175138008"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7157014555580859285600128 | 7157014555580859285600128146136390373177740059140157091015673898632914987265045189277402501864172131445356147145289213651495085122372455816658756911384325 | 2025-04-16T17:17:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.056678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3365703355833799277551143 | 336570335583379927755114305741219836430833119394502342459965229452582271377711912271754319165432048195828114296875082083026373447992506817209117124204135 | 9718539134079626451447740198922199099323728251048927915000912272949474145164062027338178277836337305723543899882576736537558873052321623323663570643629454 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2770105725,
-0.0567520536,
0.8655492825
],
[
-1.0468270723,
0.4502893365,
1.0179104065
],
[
-1.8373147196,
-0.0279961053,
-0.2033121035
],
[
-3.1842356,
0.6661416028,
-0.3597100864
],
[
-4.2601336035,
0.5665702042,
0.7453022749
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4282"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2875/MD_4291323089124725344242875.json | null | {"dipole-moment": 1.0072, "electronic-spatial-extent": 1122.0489, "enthalpy": -422.540953, "heat-capacity": 30.644, "homo-energy": -0.24056, "homo-lumo-gap": 0.24394, "internal-energy-298K": -422.541897, "lumo-energy": 0.00338, "polarizability": 75.78, "zpve": 0.158625, "hash": "429132308912472534424287532737302468800888498401422250292151244459194899429208488424022033772804104839686831761268835539665615614660135814979529220859818", "id": "MD_4291323089124725344242875"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7155195984501001270348347 | 7155195984501001270348347417994883458725831757374782641725482146145949555283543237280529250361247646187247770495820913020752225486772990968087854198672281 | 2025-04-16T17:44:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.874579 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4376428836139284751482000 | 4376428836139284751482000565661723051771020112032229001525119832251632976054722597733534635560810591033896561062263629220169308400418410165229435311422593 | 2426250592825457644176735178503710843183730541719466772459214105780604827090831238427278360399965199212677160922134543296266925881219082376975798451963546 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.29218622,
1.8241040492,
-1.2266078599
],
[
1.591856887,
0.6640369477,
-0.5045661656
],
[
1.9507445881,
-0.6830371034,
-1.0997646479
],
[
1.416644378,
-1.0593956477,
-2.5087833283
],
[
0.9753572852,
-2.3588011575,
-2.062425862
],
[
... | [
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_5289"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5947/MD_1330149559424203892985947.json | null | {"dipole-moment": 1.9279, "electronic-spatial-extent": 1111.0577, "enthalpy": -422.532389, "heat-capacity": 32.347, "homo-energy": -0.2436, "homo-lumo-gap": 0.21545, "internal-energy-298K": -422.533333, "lumo-energy": -0.02815, "polarizability": 75.24, "zpve": 0.155675, "hash": "13301495594242038929859476148986277228032784494520326270362373914132338392190144617556160119951948747275133505689313529663408730851171459840204842985747751", "id": "MD_1330149559424203892985947"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7140249056416164572270183 | 7140249056416164572270183450861502696931905547986973234972551807493276372436994375425443394171064092870295468629760039792052212333306316967724360565058722 | 2025-04-16T17:11:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.673187 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6574325467186001094726767 | 6574325467186001094726767709633416551767445737080470220994059223799108894039986337231631593951517249638045889602265193504326293207871743610420576037727159 | 9591716498183783803548887170102524478933292404676191643808305907974138938350092781600092123024547223788599231228141920792649430874196333365018742718998118 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5571261568,
0.8107963617,
-0.7348398489
],
[
0.0558236096,
-0.1269382002,
0.2229832776
],
[
1.4680622352,
0.1522951316,
0.2090626375
],
[
2.0175173295,
0.8730127086,
1.4226999512
],
[
2.3300516329,
-0.1411153148,
2.5329988168
],
[
... | [
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_0421"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2947/MD_3293353690213600818532947.json | null | {"dipole-moment": 0.7287, "electronic-spatial-extent": 1054.3623, "enthalpy": -422.52797, "heat-capacity": 29.918, "homo-energy": -0.2609, "homo-lumo-gap": 0.33718000000000004, "internal-energy-298K": -422.528914, "lumo-energy": 0.07628, "polarizability": 74.59, "zpve": 0.15843, "hash": "3293353690213600818532947792712633765638970139887588424717674657111190382164019336394449537824619061046180611044594686218247331828224519389345429652021120", "id": "MD_3293353690213600818532947"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7131315246702204137641412 | 7131315246702204137641412944249838769011743329989398233861067336351691116264166523865984176605919890800384655359788101346572356268290335043018799392883483 | 2025-04-16T16:55:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.957647 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1293809219290921057037777 | 12938092192909210570377777788526992633668085692008614549333830883852294487381853127219256581572589268662049814514442975893442951214510359405834680312609533 | 4274378217188866578418124645081527650023516455417075415104629955578550775343366623346217578356434613593811534148045558527244975714242643797690884695473828 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6366727214,
-1.1444728383,
1.1896713262
],
[
-0.7777090545,
-1.347005064,
0.06754718
],
[
-1.5455590238,
-1.6629493686,
-1.2033031699
],
[
-2.4806823628,
-0.8686462339,
-1.7303358079
],
[
-2.900644517,
0.4863696569,
-1.1997298545
],
... | [
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_3517"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7662/MD_6255785413698130753687662.json | null | {"dipole-moment": 3.4241, "electronic-spatial-extent": 1064.3008, "enthalpy": -422.573172, "heat-capacity": 32.566, "homo-energy": -0.23187, "homo-lumo-gap": 0.20822, "internal-energy-298K": -422.574116, "lumo-energy": -0.02365, "polarizability": 76.66, "zpve": 0.157872, "hash": "6255785413698130753687662011870390387156680258439802977310752730066517602822373350441148237717870312446043037165520772368626098917015227182656324303337060", "id": "MD_6255785413698130753687662"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7133066761205959254512401 | 7133066761205959254512401612926444669885395491207827218522298010767593256903661669528920592807175351618445016579944246776375474495321289018745312187760092 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.825517 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2875460755273656437059048 | 2875460755273656437059048237875819450223209273537045389660974397211963517782533191438436724892365829725170170841782931842199857214151554091004049275550805 | 3971752119114838903926682763547156448040875882540688375324350948281166025039074376737002771624960813953249503560988546876180124695121641266486598586342451 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1491927041,
-2.4379872148,
0.5666838828
],
[
1.104874526,
-1.0429975512,
1.1292014494
],
[
0.1133446251,
-0.1547080063,
0.5807160323
],
[
1.4942975539,
0.1370033055,
0.3482506773
],
[
2.0255475998,
1.3929881731,
0.9740942809
],
[
... | [
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_3768"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5516/MD_2782667972616869894845516.json | null | {"dipole-moment": 1.62, "electronic-spatial-extent": 1265.3511, "enthalpy": -422.529221, "heat-capacity": 33.77, "homo-energy": -0.25197, "homo-lumo-gap": 0.23130000000000003, "internal-energy-298K": -422.530165, "lumo-energy": -0.02067, "polarizability": 76.96, "zpve": 0.154567, "hash": "2782667972616869894845516066769783623206189096883160178788724985202097800631861217371012022948085441064290515769863848841029458834484534538500473693042724", "id": "MD_2782667972616869894845516"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7144995808899377778496824 | 7144995808899377778496824165518836993315422153273509923075480132399263829394196674991141314766789235247182414129181974555070201627523327400937031627334153 | 2025-04-16T16:28:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.145359 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3468680296009542493221167 | 3468680296009542493221167299540326918693108439432968346706675167489226561891676524703443937654433071347087513390213773804388769922822055197253074598012552 | 379198022957364946266256691580353096091705508055772584118966977346585805093632266936528425730321967142531863173572567003067764482501390705317165153400478 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7772010649,
2.4159042053,
0.9395028213
],
[
3.0887707344,
1.4124564432,
-0.1718056631
],
[
2.526723847,
-0.0015684156,
0.1306765792
],
[
3.0300578846,
-0.4489209156,
1.3659504869
],
[
1.0533398012,
0.0020178007,
0.1370046244
],
[
... | [
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_4728"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9028/MD_1266850154614097950399028.json | null | {"dipole-moment": 2.821, "electronic-spatial-extent": 1208.581, "enthalpy": -422.538383, "heat-capacity": 38.487, "homo-energy": -0.2585, "homo-lumo-gap": 0.22381, "internal-energy-298K": -422.539327, "lumo-energy": -0.03469, "polarizability": 77.77, "zpve": 0.152065, "hash": "12668501546140979503990288614338851503540299354770478442518490234251873414336907193047005494380768864709869802301739647224014771050105762555134420561424930", "id": "MD_1266850154614097950399028"} | {"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.