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_5872935473173107106047757 | 5872935473173107106047757132079358446816252492157795130391956970973429110808021317868497538622875565217978781738183885021249233809571834247614801074858597 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.478826 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1255797444638248794227330 | 12557974446382487942273300926707486122002727545305522652349605811277256361938463400309687569501231503023697597364476552340827534955471883215869853881419545 | 6179255687674388770187445178612753521828670161407251477115348728010882006132276156744263115724118984744595865654509629590206030551349447707559114635386198 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.814443731,
0.8306147721,
2.7973669803
],
[
-1.2714597505,
1.7205386765,
1.6305297335
],
[
-0.3098914272,
2.7314997877,
1.3427732866
],
[
-1.4561997458,
0.9158577996,
0.3739377872
],
[
-2.6017316744,
0.3662050138,
-0.0551753396
],
[... | [
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_1281"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2907/MD_1123648971646678952942907.json | null | {"dipole-moment": 4.6715, "electronic-spatial-extent": 1383.5841, "enthalpy": -422.589652, "heat-capacity": 33.919, "homo-energy": -0.23074, "homo-lumo-gap": 0.19242, "internal-energy-298K": -422.590596, "lumo-energy": -0.03832, "polarizability": 80.26, "zpve": 0.155935, "hash": "11236489716466789529429079279468547181487662085576386800567331956931327020913917597313248873062505075589713878609935580709448094230220709726221158765252874", "id": "MD_1123648971646678952942907"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5871557695369650939765830 | 5871557695369650939765830448401419419181316356737294226782944250175645117451956347051487378535721163889337312728202279559701761697941060522278491464122010 | 2025-04-16T20:03:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.15228 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2313857572861819548592645 | 2313857572861819548592645912063760781281205558198350138769216218009685727786531694303365730585658994950513505747506896953060936239445687732440974482308688 | 10001963250617574322532665083879837559870420497842092960876042816762742336039373873587936704466687413433442004378024912534236846974573214886234531059379556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.819307755,
0.8529173433,
0.1478194557
],
[
-1.7762346533,
0.4131788988,
1.0788790022
],
[
-3.1861299635,
0.7261287983,
0.6541091545
],
[
-2.6863189938,
-0.7085061629,
0.6559251295
],
[
-3.1943575557,
-1.6675299801,
1.5382111096
],
... | [
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_2026"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3542/MD_1222668998279686846063542.json | null | {"dipole-moment": 1.7557, "electronic-spatial-extent": 1037.6538, "enthalpy": -422.508372, "heat-capacity": 31.595, "homo-energy": -0.21717, "homo-lumo-gap": 0.2911, "internal-energy-298K": -422.509317, "lumo-energy": 0.07393, "polarizability": 73.8, "zpve": 0.157542, "hash": "12226689982796868460635425032764945902538517529594337572855552993929153790546594867682601659503022303963153221712052807594223208364868685683127880839337599", "id": "MD_1222668998279686846063542"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5853676715291188377498964 | 5853676715291188377498964470791356894152406817508474008287879159808859403149799559955441057513437663677482121446511444325590391150723476070418255271958396 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.538418 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211328659625892683588367 | 121132865962589268358836748140189258227112788128043050786643871069617901572843318918192303500870675369965307144731789855175249405185471683899008642622029 | 1258724621659856155148233933882769215158356973694761453850511789935738147340534708207342418026344243707255888432799969938446564944822089122041345569709474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6716219659,
1.3748741128,
0.3384599228
],
[
1.798623588,
0.1506032064,
0.1957030359
],
[
2.1017792974,
-0.9643566947,
-0.7784844658
],
[
1.0564307323,
-1.9030585274,
-1.3273152863
],
[
0.3107881397,
-2.3585208414,
-0.0297628248
],
[... | [
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_2746"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4410/MD_5105671444089093832894410.json | null | {"dipole-moment": 1.1835, "electronic-spatial-extent": 994.7152, "enthalpy": -422.485932, "heat-capacity": 30.631, "homo-energy": -0.22186, "homo-lumo-gap": 0.27587, "internal-energy-298K": -422.486877, "lumo-energy": 0.05401, "polarizability": 74.03, "zpve": 0.157482, "hash": "5105671444089093832894410344524860900456013062487833082644032568748732647322913613166197905409774016687991156687206228740882955398928554669297484749314957", "id": "MD_5105671444089093832894410"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5853555105109546771437741 | 5853555105109546771437741301419694920982576121248262239735953565847116800227822032336610639539546040453711377574509414660522712273756062939724311120070077 | 2025-04-16T15:43:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.623899 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5592366512774710861705452 | 5592366512774710861705452526027474462304383864776157479831256847449747663923002673655965214691584040202124816317128032501007506147350334100623184148885374 | 942501704444982392791675512113218137199878945631971096135990510424671073929292461607061269540559058629248841869963132528139456601749849213568511926459928 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2959324691,
-0.7793458334,
0.0305875736
],
[
0.3017913748,
-0.0963006822,
-0.0659993697
],
[
0.2731009572,
1.3770914,
0.0605778966
],
[
-0.9135238972,
1.9763600085,
-0.1215082886
],
[
-1.2067096071,
3.4468251464,
-0.0027297989
],
[
... | [
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_0814"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4011/MD_6895760523557441492474011.json | null | {"dipole-moment": 3.0452, "electronic-spatial-extent": 1274.7686, "enthalpy": -422.560792, "heat-capacity": 31.206, "homo-energy": -0.24948, "homo-lumo-gap": 0.19675, "internal-energy-298K": -422.561736, "lumo-energy": -0.05273, "polarizability": 80.54, "zpve": 0.157804, "hash": "6895760523557441492474011268078353231010985897291834068860394000284621286513864095151003618459448015297923007602431889651404772892422452218894780173542618", "id": "MD_6895760523557441492474011"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5855992631872076748148696 | 5855992631872076748148696753560484523239399738766534379356662083541750147348263577730527994213785146669673779022043289879925749029183628876862549740781473 | 2025-04-16T20:28:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.95878 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064959890493735313525662 | 10649598904937353135256624978779992905629052011345609962808554129628097815543627578391234475900647902771080851444537967691191101012506434142550713565799842 | 10522471179905842207704523762955650837978329757635178584446341061555861000171737632485016008951969846836240735085705303022313076639326061349921451237159076 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5780207195,
-0.0313705451,
-0.0695603695
],
[
0.1241118899,
-0.076802495,
-0.0279741359
],
[
-1.0801578072,
-0.1041429717,
-0.0074706082
],
[
-2.523428458,
-0.158535517,
0.0501900387
],
[
-3.1317184618,
-0.5906260005,
1.3732370648
],
... | [
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_5934"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2594/MD_3842905742106904503962594.json | null | {"dipole-moment": 3.3099, "electronic-spatial-extent": 1608.6026, "enthalpy": -422.492907, "heat-capacity": 36.451, "homo-energy": -0.24551, "homo-lumo-gap": 0.27476, "internal-energy-298K": -422.493851, "lumo-energy": 0.02925, "polarizability": 81.27, "zpve": 0.153715, "hash": "384290574210690450396259495184737927556759407224077740569860179159637071618513965032299559546334494873720232986989468181833198183060657050429054453266330", "id": "MD_3842905742106904503962594"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5861342354302557910092312 | 5861342354302557910092312222206210262278118974373162286179525735705104044051263395253459591979153269226500190810929578550497879695133224959766166294083290 | 2025-04-16T16:31:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.927024 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2842583614804771991798145 | 2842583614804771991798145214572179246132347619284125571008193180065446512392633561222850641605961388422644473888745714250038047911515239544233140974459049 | 9284166595392357266928580379306504814263639525577825789920996290673838152631891028257086947888598724860905297669774024854698892315409605711157311643595197 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0535163816,
-0.1894048536,
-0.1446206077
],
[
1.5492038725,
0.0109124784,
0.0101738461
],
[
2.0653566123,
1.3513636606,
0.5868645261
],
[
1.5193783174,
0.9952772702,
1.9054598739
],
[
2.2031997697,
-0.2434990897,
1.4104199983
],
[
... | [
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_3020"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9139/MD_2287551518725336898499139.json | null | {"dipole-moment": 0.8449, "electronic-spatial-extent": 1113.6068, "enthalpy": -422.49721, "heat-capacity": 33.676, "homo-energy": -0.23835, "homo-lumo-gap": 0.2025, "internal-energy-298K": -422.498154, "lumo-energy": -0.03585, "polarizability": 76.49, "zpve": 0.154037, "hash": "2287551518725336898499139149227365929647877953427372069101841406616177820452129586251823039307574989246139337052349908961407354392738739953398823823433704", "id": "MD_2287551518725336898499139"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5873335924015534906205150 | 5873335924015534906205150712457337688418768623861757342750061591461469333272089967894912248461393176891281561012316945522156278215677514185390419813722202 | 2025-04-16T17:18:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.990345 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5875107282961288270881208 | 5875107282961288270881208880591615251804346520298301450853957362276019150459344378293768205167856814416351231985133896905089987985748693812876427709153916 | 13374299047990828319307100088255734692205968392831113208183875951755425903357111205079403804806172641501824302412632696225373436808829768976540830919180953 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2223478362,
2.9944225491,
-1.1508448984
],
[
-1.13940615,
2.3447283687,
-1.2458504643
],
[
-1.8416660008,
2.2637247761,
-2.5357874144
],
[
-2.2133751419,
3.2413072328,
-1.5651703351
],
[
-1.4946192067,
1.3188872202,
-0.1802515765
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1353"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4704/MD_1094769001981347156164704.json | null | {"dipole-moment": 2.5593, "electronic-spatial-extent": 1381.549, "enthalpy": -422.497185, "heat-capacity": 36.821, "homo-energy": -0.26163, "homo-lumo-gap": 0.29913999999999996, "internal-energy-298K": -422.498129, "lumo-energy": 0.03751, "polarizability": 77.49, "zpve": 0.153208, "hash": "1094769001981347156164704721670420409116723562853780129116378663912927652155973877911152826078825479845024828905505848016250539397718535503976241718243577", "id": "MD_1094769001981347156164704"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5875910614088066468163242 | 5875910614088066468163242970758745139642796653879401965393691926936159350145980754707451889461345774282722091122614477742023110727047992285477524789528610 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.929211 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6806418643390918032781159 | 6806418643390918032781159372051300162248081606457426177904412894527289443512101182525615863115278462203977121099354564474588227511569876963140245462846230 | 6937001734309561511052638293023101708273570235253039889861871034556299092670148227140014278220327399741064548686628051006380449046155875905570457041608213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.3012303653,
1.57301874,
-0.4398597361
],
[
-2.2239087098,
0.7278722659,
0.1948351341
],
[
-2.5173945622,
-0.0512913466,
1.4545068924
],
[
-2.2683553576,
-0.7947270509,
0.162868227
],
[
-0.8819598437,
-1.3487507764,
-0.0275739702
],
... | [
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_3125"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3399/MD_1223115927856138454493399.json | null | {"dipole-moment": 1.8594, "electronic-spatial-extent": 1119.2794, "enthalpy": -422.571602, "heat-capacity": 33.245, "homo-energy": -0.23661, "homo-lumo-gap": 0.20898, "internal-energy-298K": -422.572546, "lumo-energy": -0.02763, "polarizability": 75.34, "zpve": 0.156255, "hash": "1223115927856138454493399025748830535823744655895591647738414486608834352070359411846207202689537627927961010051264546644108640887122917343181548152482584", "id": "MD_1223115927856138454493399"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5877911146243970786007817 | 5877911146243970786007817587683000837482339361980349272711574245791872992403325214051320246714331974317404422870940027563460432875706321290654260586524815 | 2025-04-17T17:35:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.218721 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5062508906788327826989183 | 5062508906788327826989183379177552803524940411571658720788108690288614851311756694080825883616487147068227983138816992547968899711705407994732038443843341 | 4449351553270102922581459509083487011023110547947748034252437714778853169818023072535000261764439095223350134052295234371482749650553173594578651799634649 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.8318774339,
1.4632482584,
-1.2364214332
],
[
-3.3389884921,
0.1370521058,
-0.7014102916
],
[
-3.9192791752,
-1.0933267213,
-1.3627758207
],
[
-3.2533498271,
0.0627555043,
0.7425675375
],
[
-2.0488386997,
0.058398631,
-0.0023962545
],... | [
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_1516"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1615/MD_8530599984822446454201615.json | null | {"dipole-moment": 2.693, "electronic-spatial-extent": 1286.7459, "enthalpy": -422.543792, "heat-capacity": 35.079, "homo-energy": -0.24388, "homo-lumo-gap": 0.2162, "internal-energy-298K": -422.544737, "lumo-energy": -0.02768, "polarizability": 76.56, "zpve": 0.152776, "hash": "8530599984822446454201615052072235350318107654539865133081052415976741233513327405024114019059799834380194575476354850286268979801655205352257033626285236", "id": "MD_8530599984822446454201615"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5878587393106381213539932 | 5878587393106381213539932929255358183152460350444571395716812136964395023442479501174121391353615501040967357754136394087709008653844197720613739433027735 | 2025-04-16T20:10:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.726268 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1308964035491505001484279 | 13089640354915050014842798910258372118607906316974161503738749974793152791926087971163471591300028713832269817758516646111038463225382608753121512377187039 | 9933660490564390032696090718188992871113738161820699044554785073382154680306470577118844928109745759187131918092282609769294528957363950977703190321596344 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.556963781,
0.0376434211,
-2.1035694502
],
[
-1.8504738664,
-0.0314430435,
-0.7233538319
],
[
-1.0176509812,
1.0652972495,
-0.0007502061
],
[
-1.5220122853,
1.2874972464,
1.447651768
],
[
-2.14911721,
-0.0070701383,
2.0190705233
],
... | [
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_3419"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4078/MD_3664662626215277294774078.json | null | {"dipole-moment": 3.7259, "electronic-spatial-extent": 1028.4452, "enthalpy": -422.566119, "heat-capacity": 31.055, "homo-energy": -0.23048, "homo-lumo-gap": 0.22299, "internal-energy-298K": -422.567063, "lumo-energy": -0.00749, "polarizability": 74.46, "zpve": 0.15864, "hash": "3664662626215277294774078373138864890521020705878800931866430625385824473879583464696369294233756912090385957433402395464027675094920842596291253777601725", "id": "MD_3664662626215277294774078"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134256141487352297773694 | 11342561414873522977736945266766319225642205907105856262456691357041382416889415959702796767382380884050376424608826666764426005773146642512409543471828843 | 2025-04-16T16:09:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.024396 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1221618749803858285176697 | 12216187498038582851766970236625293091458063755901076555456596739397965556715033012166167236006622892295640959877533733451124411585193729927627571432723553 | 376209343527193565583681537214173347188615006652338086039577681866770333816831847843725638063407608517743484119386830493012033743918540560206568031868938 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5356027653,
-0.9260908968,
0.9730605959
],
[
1.1070020602,
-0.0377262695,
-0.1965382332
],
[
1.6492602043,
1.4002714479,
-0.078000839
],
[
1.2640433041,
2.2793549308,
-1.2168956319
],
[
0.4702238425,
3.3831901584,
-1.3163870973
],
[... | [
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_0058"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5075/MD_1090790169136186795035075.json | null | {"dipole-moment": 1.9819, "electronic-spatial-extent": 1659.5829, "enthalpy": -422.572749, "heat-capacity": 34.036, "homo-energy": -0.19799, "homo-lumo-gap": 0.22354, "internal-energy-298K": -422.573693, "lumo-energy": 0.02555, "polarizability": 79.62, "zpve": 0.15627, "hash": "10907901691361867950350757145980380087892394649629341630202129108886613164963294283570988368269249666973691354919337385554954643571988844786047161210088746", "id": "MD_1090790169136186795035075"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134459935472873755368033 | 1134459935472873755368033274065171997210809100414805943583211599820906051821921203272185899713977638846072657758166675830624122346477874075010169642534498 | 2025-04-16T17:54:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.412512 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7784706183682195414734908 | 7784706183682195414734908446988544979967172760468624436160804369720663634679495362092771770408544647968579435080540492627418297254465106966907672164633962 | 13132939174933740700057485320409171359107867673841297608084400612081275548596604454269401316045049483987818652855867684277086804868244804416548407232254983 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2160396399,
1.1265234321,
0.2556171505
],
[
-0.1358203174,
0.5454785375,
-0.0693768204
],
[
-1.2488773915,
1.2690850426,
0.0786552212
],
[
-2.6740087341,
0.8329709058,
-0.1533060021
],
[
-3.0349153637,
-0.4346297222,
0.4186096355
],
... | [
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_2579"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6475/MD_3446294510557432529746475.json | null | {"dipole-moment": 4.4566, "electronic-spatial-extent": 1227.2291, "enthalpy": -422.589493, "heat-capacity": 32.077, "homo-energy": -0.25292, "homo-lumo-gap": 0.25250999999999996, "internal-energy-298K": -422.590437, "lumo-energy": -0.00041, "polarizability": 77.94, "zpve": 0.157705, "hash": "3446294510557432529746475143726018794897913084253166551322888424635084596145843075999060593911137624677204053118537105192963836451775296515668224187254537", "id": "MD_3446294510557432529746475"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133962995661996271323544 | 11339629956619962713235441611222059192643384796109911033142857620466771302617273442779122898093738801126145640132905049403131275273168764396644013652238913 | 2025-04-16T16:48:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.540886 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5438184724458936279313369 | 543818472445893627931336967282621522320663581176148005166942147535976323131865098283437775503781914782321149525422257347739344277426813942530559507094680 | 5903538289504052232057436289054497579089722843116873695560116948331688575510718954579898307223369828810208817562503323629070106573345204631654053059175312 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4209250397,
-0.0535579348,
-0.7296638452
],
[
-1.8934343621,
-0.0529084426,
-0.8332986305
],
[
-1.4952187851,
-0.0969095912,
-2.3108094633
],
[
-1.0765502208,
0.9573782998,
0.0691671335
],
[
-1.400619042,
0.0128556687,
1.2868021169
]... | [
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_2754"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3893/MD_1124186288961994442513893.json | null | {"dipole-moment": 2.6908, "electronic-spatial-extent": 1103.9812, "enthalpy": -422.520665, "heat-capacity": 34.486, "homo-energy": -0.24628, "homo-lumo-gap": 0.24720999999999999, "internal-energy-298K": -422.52161, "lumo-energy": 0.00093, "polarizability": 75.65, "zpve": 0.155053, "hash": "11241862889619944425138939661682436271047509870556259776999635651124837015665933942806024800117720157013383154575427087008571305249516075593512815287229440", "id": "MD_1124186288961994442513893"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134590246663968498507358 | 11345902466639684985073585948764449134754358050653789613850814081497377068656981220670478917753670686932244188808306285070665714519227503281624034887472442 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.351458 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1305021369698972537630093 | 13050213696989725376300936472110370032191378192209264658104176031816265552867407220173041280852984090750753938225874281127307550717594544921317646622396527 | 13336348577700252397704973130035593791077833693384250557700981605569970748133613426314222074198554835384312546332384108293611351529276134814332260285408712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3306366188,
0.7589053846,
0.5289958839
],
[
-0.0573226268,
0.2194283095,
0.3855778711
],
[
-1.1956765538,
0.8995587807,
0.1830346386
],
[
-2.3940770457,
0.021060532,
0.1748634733
],
[
-2.6246630538,
-0.7365159498,
1.4799346829
],
[
... | [
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_2938"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6830/MD_3196680532815203072906830.json | null | {"dipole-moment": 2.5701, "electronic-spatial-extent": 1241.7351, "enthalpy": -422.550429, "heat-capacity": 34.022, "homo-energy": -0.22473, "homo-lumo-gap": 0.23848000000000003, "internal-energy-298K": -422.551373, "lumo-energy": 0.01375, "polarizability": 78.15, "zpve": 0.156273, "hash": "3196680532815203072906830859746618729111959456397566444301375105528506320345516778915957711631615699766277241375794969132909155245350060702976164943839983", "id": "MD_3196680532815203072906830"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5886089519134861223318412 | 5886089519134861223318412491548296265140745223621346792626195910338649124482153953429744001811921027925749101542752009854011084247108718407218049870171693 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.623654 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4392726923145541132278426 | 4392726923145541132278426193555618058750890322713593405083919406059793160623843783955129222109116442913208521571059726938599033079577331384460264017711730 | 9339999606023562875609514082184291846929717803948005569933190413126690327355353921434246681673295087523371744892943684503111193291419090696680083418403708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9443114997,
1.7977634294,
-0.4807403875
],
[
1.175239814,
0.4725590746,
-0.4783323205
],
[
1.8925391009,
-0.6797021805,
-1.2043014406
],
[
1.1142245138,
-2.0172437782,
-1.0954341482
],
[
0.3002017091,
-2.135602945,
-2.390293406
],
[... | [
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_5650"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6180/MD_8254961825622640880366180.json | null | {"dipole-moment": 3.1893, "electronic-spatial-extent": 1231.4546, "enthalpy": -422.560295, "heat-capacity": 31.837, "homo-energy": -0.24106, "homo-lumo-gap": 0.21255, "internal-energy-298K": -422.561239, "lumo-energy": -0.02851, "polarizability": 74.83, "zpve": 0.156703, "hash": "8254961825622640880366180256340420917066966518058408153656519324617196125534907546649643018932251796108900050364827477007712179184946199207460072357137327", "id": "MD_8254961825622640880366180"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5880720521986809422264000 | 5880720521986809422264000724084259698025033748377722519515309356193395036042406513178557506994417388751030519005636695203748192197950663366097028553233719 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.086574 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1221246710383537931356183 | 12212467103835379313561833708526329252020891078886913533494470775202734711799840492062248936395702660097062205480374644601368685647299811719688422842068244 | 10005655662621709808693095434750313671797120645191444748682999662528118551960298701006091102994192171294194606636988616627445055944183348503692504934902212 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4230020197,
-1.6588207279,
-0.2085697118
],
[
-2.3058586536,
-0.8110979556,
0.3424624038
],
[
-1.6076608544,
-1.2110600813,
1.615724967
],
[
-0.8463407038,
-1.283537584,
0.3067862483
],
[
-0.4190381799,
-2.5074821778,
-0.1687315445
]... | [
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_1860"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7752/MD_7403030056636888588037752.json | null | {"dipole-moment": 2.7058, "electronic-spatial-extent": 1062.7843, "enthalpy": -422.577831, "heat-capacity": 33.498, "homo-energy": -0.23705, "homo-lumo-gap": 0.21804, "internal-energy-298K": -422.578776, "lumo-energy": -0.01901, "polarizability": 76.4, "zpve": 0.156246, "hash": "7403030056636888588037752937079519824665384332821864415416457132278922410714420661564464132882841589329890396916428803578967013189996817096796541089246496", "id": "MD_7403030056636888588037752"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5887848110201830633068341 | 5887848110201830633068341219544179626163347692451356471696850322529532802565148152026968546993532506804470830644154971609274254039009062150782542162182607 | 2025-04-16T19:03:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.332365 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1231792903862404325622291 | 12317929038624043256222914759124001996684895682715393047392877282588906083500552808950130203306553144928459792486701586976678822174057660115036643960653605 | 7227093314482658477823347685504291697750453969886274707783048319989276317389307290074954022277242768407140393150551637473081463188768402835382193274232623 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0000149049,
-4.0040709177,
0.6282910158
],
[
0.2650839026,
-2.7363139139,
-0.139670107
],
[
1.5275028953,
-2.4405802562,
-0.9744275951
],
[
0.6770756502,
-1.2996568971,
-1.5921308559
],
[
-0.6186257652,
-2.1855763873,
-1.2863633418
]... | [
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_3192"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9876/MD_1040990817261318129349876.json | null | {"dipole-moment": 0.8398, "electronic-spatial-extent": 972.9961, "enthalpy": -422.516, "heat-capacity": 30.641, "homo-energy": -0.23471, "homo-lumo-gap": 0.30032000000000003, "internal-energy-298K": -422.516944, "lumo-energy": 0.06561, "polarizability": 73.9, "zpve": 0.15798, "hash": "10409908172613181293498763381566449810495741782886076620357269134619353780532494099951006207935960287099812245173366012237095545206151165703334133438342061", "id": "MD_1040990817261318129349876"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5879701413653716325964014 | 5879701413653716325964014252675080493926893682482710230262287170512344892814964873965978852831970112088484758304201980035947518424819391563708096135937845 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.371695 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2705545321042537218694000 | 2705545321042537218694000802409481029333914970700032762774721855043557598231178704619415843215916934202710043432440656145871260134811086644102792287530627 | 3657990757533500864103995041921192700933733562968995735674500416909936220887968594133528153139620528384081668850558908638989399111601407318221842471687430 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1356603583,
-2.6246590205,
-0.6361189529
],
[
-1.7589607353,
-1.4334002805,
0.2504538512
],
[
-0.2788571775,
-1.1407604493,
0.3895165983
],
[
0.0401067066,
0.1503829639,
0.2378615618
],
[
1.3919456026,
0.7815653018,
0.2864153765
],
... | [
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_3432"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5962/MD_1691169856222185557585962.json | null | {"dipole-moment": 2.3721, "electronic-spatial-extent": 1213.3033, "enthalpy": -422.586208, "heat-capacity": 34.758, "homo-energy": -0.2494, "homo-lumo-gap": 0.22357000000000002, "internal-energy-298K": -422.587152, "lumo-energy": -0.02583, "polarizability": 78.27, "zpve": 0.155034, "hash": "1691169856222185557585962183327311602006862566634211217661360810391984950140380267082628821954371628258961419673665344911971583117188774179406811106705898", "id": "MD_1691169856222185557585962"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5884807255350486225627860 | 5884807255350486225627860516789606442380023081823738427296516369582700382731338755924135336548515654008396392967209042198887007562242461296356364086416710 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.507135 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9024730350697353456357621 | 902473035069735345635762197991582238885104989219243254807665479074942386674687719405044911610131922027814529205522188129863587269799305310932224775123829 | 12132959077920496270710343620241938785246218108409551958294852622858197022028705203506643565174073538411846020922300226030984158982323529059665953894191023 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9473592253,
0.8146546919,
-0.0527716221
],
[
0.813194854,
-0.6613906108,
0.3159075711
],
[
1.0201764822,
-1.5086391434,
-0.8280498828
],
[
2.3994849286,
-1.8443455022,
-0.9081245608
],
[
2.873522723,
-1.9553238945,
0.5305289616
],
[... | [
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_4500"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9821/MD_3379495600709359048979821.json | null | {"dipole-moment": 2.668, "electronic-spatial-extent": 1076.229, "enthalpy": -422.557072, "heat-capacity": 31.755, "homo-energy": -0.25263, "homo-lumo-gap": 0.22973000000000002, "internal-energy-298K": -422.558016, "lumo-energy": -0.0229, "polarizability": 76.11, "zpve": 0.156951, "hash": "3379495600709359048979821271731798050538687155574776948650287784483917048191483774899772871179384379229652637634813314933840444501880532946025056088563016", "id": "MD_3379495600709359048979821"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134746114836222965626547 | 11347461148362229656265478660411965939564435246657376685153584136030685599469169375284595855538654539130141278192820998737968368522330123768179423419307149 | 2025-04-16T18:30:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,495.379195 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1215389725196493716612037 | 12153897251964937166120370559642303035008316674177961856840857656217771697192568327486041074285422280680485121685178596391045077340349069457315649840695541 | 1229972784759470742969061286011267138496013747550087537624091173276198994704491650919183892262917324858472383539337242898577869290581691488584207202255846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5363212632,
2.9527400907,
-0.1519639943
],
[
-1.5206853876,
1.9520614121,
0.4268710146
],
[
-0.8967155217,
0.5093219873,
0.6410230827
],
[
0.2176169019,
0.2667278265,
-0.1734378239
],
[
-0.6214180022,
0.9362655397,
2.1798808289
],
... | [
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_3920"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8149/MD_1067801816806257913778149.json | null | {"dipole-moment": 2.9946, "electronic-spatial-extent": 1004.4038, "enthalpy": -422.406073, "heat-capacity": 33.114, "homo-energy": -0.22521, "homo-lumo-gap": 0.275, "internal-energy-298K": -422.407017, "lumo-energy": 0.04979, "polarizability": 76.37, "zpve": 0.154792, "hash": "10678018168062579137781490837368384195064816820021812677667913174775871929709076211190328759617069156528927049202481599969265994747598299027484693889341335", "id": "MD_1067801816806257913778149"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134911614566979398380783 | 11349116145669793983807838960876210594443988311761265048399877972169440311811224471742936454364780042047972452115659174049275713411431755552364803401687435 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.867558 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7078561872084032493129429 | 7078561872084032493129429772835171650047728944972490095596623007927856141474138389214889111657014221308601890680352225725905394657336617827917372629486884 | 10157500800731589672390241912999524620468659393108681568446774681514492608273936211680254729368026585881779522227203618544348679314352631831145583475599547 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4649770616,
-1.9114296842,
-0.5392978943
],
[
0.3383230788,
-0.7866164601,
-0.2139096926
],
[
-0.1490578076,
0.3855419892,
-1.0439700642
],
[
0.8066673338,
1.6223505991,
-0.9929267241
],
[
1.1036369663,
1.4493646919,
-2.4827737008
],... | [
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_5726"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6158/MD_4163470909966639415886158.json | null | {"dipole-moment": 2.3973, "electronic-spatial-extent": 1314.2701, "enthalpy": -422.531575, "heat-capacity": 32.986, "homo-energy": -0.24326, "homo-lumo-gap": 0.22656, "internal-energy-298K": -422.532519, "lumo-energy": -0.0167, "polarizability": 78.18, "zpve": 0.155926, "hash": "4163470909966639415886158074519810534485698622233992860713627104334262720377243599918203496641332774400406698667030427927860251171625870425380935540768255", "id": "MD_4163470909966639415886158"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134971229812852557871690 | 11349712298128525578716906234438647064959995513775762890024247206473358323454307209774187954661109882837291893015352430848898205947321337387247947993114167 | 2025-04-16T20:25:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.253824 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1113696753974990702417365 | 11136967539749907024173657679005457868110399916880062908590746225410548264039757810315227590623406040294724375675660157023846401431034553794188840133524548 | 2810433492946012136512521860429058962287230179513715293298316854140022927309830056412350579148976444923196602376841296665230069897266795247814629335405983 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5053734435,
-0.2206223697,
-0.0449503662
],
[
0.3985830458,
0.2415652381,
0.0656001345
],
[
-0.4204652091,
0.7814618498,
-1.0919769986
],
[
-1.1419556027,
2.0586735724,
-0.740193153
],
[
-1.3982960229,
3.156947639,
-1.7416276935
],
... | [
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_0900"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4678/MD_8104009456292124321314678.json | null | {"dipole-moment": 3.0602, "electronic-spatial-extent": 1227.3144, "enthalpy": -422.54623, "heat-capacity": 31.508, "homo-energy": -0.22994, "homo-lumo-gap": 0.2115, "internal-energy-298K": -422.547174, "lumo-energy": -0.01844, "polarizability": 75.15, "zpve": 0.156461, "hash": "8104009456292124321314678192008246706164422510022809672951492188445158080018760162002605124495577342617512829633007626757907681422921861021111955486277451", "id": "MD_8104009456292124321314678"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1134963258097693898537415 | 11349632580976938985374154923806203569417207350193485926454149923167393424453676353616546303020366050080715836019502086284278143017111402703903496459447207 | 2025-04-16T17:42:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.977773 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1325297344534533561006504 | 13252973445345335610065041148032092003059730188069283679191507403012825288788857104086413893309844140678647136210230533553119420970310458945648768461727183 | 2044924812137333799899845502130739238162259027605405877330125313772122714407875155343060410104413025062852483397452272546205518532866242972385790471522758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4383840718,
0.0237987775,
0.8842301317
],
[
-0.9066693523,
0.4828577629,
0.9491962176
],
[
-1.4809698837,
0.2932909406,
2.360047277
],
[
-1.0525415259,
-0.7313733671,
3.1679138667
],
[
-2.7973318352,
0.9536267402,
2.5385531655
],
[
... | [
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_2734"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1744/MD_5532626923618229137051744.json | null | {"dipole-moment": 1.9452, "electronic-spatial-extent": 1089.3855, "enthalpy": -422.501012, "heat-capacity": 33.486, "homo-energy": -0.22317, "homo-lumo-gap": 0.29254, "internal-energy-298K": -422.501956, "lumo-energy": 0.06937, "polarizability": 75.89, "zpve": 0.156155, "hash": "5532626923618229137051744934520354801091564494908254442691903344115101464293690884672090131134322297394526390057534089359934054477239551379021860146228383", "id": "MD_5532626923618229137051744"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135151136943562057692853 | 11351511369435620576928537575113969596520183630908883812185289422526291446819396299066055767223592866860164517947422754583066319538762554440795353102767489 | 2025-04-16T16:57:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.374053 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4609092979310026041796139 | 4609092979310026041796139316967908828198496405022549724202934676225489792825584731304131078517031138974723249820827970295620314389895236775302715370688374 | 7063390812442294866511753339191856691674249701697131576999918352380832360798387803536774333948827125538773199169736806155884487823619259199700870535900739 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7686543718,
4.6011296804,
2.5680308775
],
[
-2.1385135148,
4.0278153759,
1.2982233585
],
[
-1.4851255348,
2.8205685288,
1.6696536251
],
[
-1.0102426612,
2.0538407109,
0.5803786965
],
[
-0.3884237049,
0.7783589294,
1.1475830482
],
[... | [
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_1397"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8217/MD_8121283985299893601638217.json | null | {"dipole-moment": 2.7866, "electronic-spatial-extent": 1874.5103, "enthalpy": -422.508174, "heat-capacity": 36.696, "homo-energy": -0.25395, "homo-lumo-gap": 0.22832000000000002, "internal-energy-298K": -422.509119, "lumo-energy": -0.02563, "polarizability": 79.58, "zpve": 0.15222, "hash": "8121283985299893601638217950768605771942737073762863267363612477334031489938497776437086865571714208145128182134417561174263313937154698302653958386196910", "id": "MD_8121283985299893601638217"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135004279113092548035986 | 11350042791130925480359867132696058971437170765631130150329379127025749607002832759316344775155536889412737816251503309111483173992847781329800367501608910 | 2025-04-16T17:36:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.822478 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9886534745299015067817933 | 9886534745299015067817933196176224867762321433831715792289220525933290282337380116284838321795955384444503147539992992104104385827536723314808437988816127 | 5109605980100545094194407683522895076451149512736306282012631767986558865172951517026595378188759799008709723535073621496378147556711619863041280334284335 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4859885511,
1.0147820218,
-0.1643236341
],
[
0.4601787646,
0.2069985805,
0.4008606486
],
[
-0.9093949343,
0.771339672,
0.1660279618
],
[
-1.5133906081,
1.820159086,
1.0707864217
],
[
-2.2332055383,
0.5098962063,
0.9080453551
],
[
... | [
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_5126"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0703/MD_1155641852523054166860703.json | null | {"dipole-moment": 1.9542, "electronic-spatial-extent": 1118.1791, "enthalpy": -422.49547, "heat-capacity": 30.785, "homo-energy": -0.24494, "homo-lumo-gap": 0.30968, "internal-energy-298K": -422.496415, "lumo-energy": 0.06474, "polarizability": 74.61, "zpve": 0.157731, "hash": "1155641852523054166860703145034859760522404450581677463725063237352115695166243443368638841602617271385582261281047506092889612955837044170506928199719918", "id": "MD_1155641852523054166860703"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135296269397191918269439 | 11352962693971919182694390784788019527050560468226512550500738962868723317335425992320646708438176126343240494302893247949644063662660992059842349360432311 | 2025-04-16T20:04:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.336183 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1267960308921009800860835 | 12679603089210098008608350670306461734001304538088085070712099220527196171538228027344231508081876805326091106086919110401982516486257254427716245141010394 | 2511050316442487958969607776191957627545535911717490193923327820471935275883575606274566303665585795761194760517700076590160679876579171196598389426321830 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1224464641,
0.5501317577,
-0.0271539383
],
[
0.8407215595,
-0.7326646368,
-0.3867728913
],
[
1.3734818294,
-1.6246699035,
0.7633853645
],
[
2.7253141373,
-1.3785457332,
0.108455981
],
[
2.193518412,
-0.4910362127,
-0.8689766672
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3854"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1862/MD_9759082868885820829781862.json | null | {"dipole-moment": 2.8749, "electronic-spatial-extent": 1215.2923, "enthalpy": -422.477039, "heat-capacity": 31.009, "homo-energy": -0.21635, "homo-lumo-gap": 0.28019, "internal-energy-298K": -422.477983, "lumo-energy": 0.06384, "polarizability": 76.19, "zpve": 0.15625, "hash": "9759082868885820829781862632926832073565774195379846973930308895471038259999080171279429407904295246271534268075920267842851882467396276988476091966046759", "id": "MD_9759082868885820829781862"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135506585760342847400990 | 1135506585760342847400990845496170172234798639407177280137680148490791074879454933950833000978398332834851164566250715500184038417545355387619873381760475 | 2025-04-16T16:52:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.578728 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1830371315938112073148919 | 1830371315938112073148919535632961796429767626762592871901296309812820873736354100326690671563925198139101117004547370538866827245791169465648622585352337 | 12010854625252168487119274588336600451986584197614090623150145254403194873515284640676126908212718541162141170927031800658239223336028608472322228114433941 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7308371949,
1.8674699887,
2.8253682085
],
[
1.5480458544,
1.7209592635,
2.6682188745
],
[
0.8977025414,
1.3713303318,
1.3369603353
],
[
-0.0001152744,
0.1387188049,
1.5089611416
],
[
-1.0021408675,
0.21230838,
2.1810169355
],
[
... | [
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_0889"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8155/MD_2233133495893989660808155.json | null | {"dipole-moment": 2.1395, "electronic-spatial-extent": 1345.496, "enthalpy": -422.554325, "heat-capacity": 33.787, "homo-energy": -0.24607, "homo-lumo-gap": 0.20306000000000002, "internal-energy-298K": -422.555269, "lumo-energy": -0.04301, "polarizability": 76.91, "zpve": 0.154487, "hash": "2233133495893989660808155775729576600329676386415698999170322124467563993070879132261573328845554548002687866189324531393602964715879986380415991216159948", "id": "MD_2233133495893989660808155"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135517678589644587565605 | 11355176785896445875656054973243725344549456341332895749023938530987667554552738589878145653786792530390735921724408001796428804428174270057086988902003691 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.582356 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1018836263487898805136292 | 10188362634878988051362928759886195393502696003964604639465889872988693168004160183738098240984246051169386745818787099349803227804616124364595793418016273 | 4575745924923997464634468637991794649312656200425190553495472925423477114359898939488000492681209741923373571108485287965280772518720347355603396279590282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5441638851,
-0.0857502229,
0.2534486027
],
[
0.363725106,
0.045196044,
0.0550329504
],
[
-0.2398935416,
0.7843308424,
-1.1187164057
],
[
-1.1370167004,
1.9400563489,
-0.668759224
],
[
-1.9444713681,
2.7010878076,
-1.7664241124
],
[
... | [
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_0926"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4925/MD_6415015518467172605724925.json | null | {"dipole-moment": 1.6737, "electronic-spatial-extent": 1625.1259, "enthalpy": -422.520132, "heat-capacity": 32.413, "homo-energy": -0.25131, "homo-lumo-gap": 0.22608999999999999, "internal-energy-298K": -422.521076, "lumo-energy": -0.02522, "polarizability": 77.25, "zpve": 0.154976, "hash": "6415015518467172605724925952542709070034066646622098950557674255294880390728952439147221853733952319341615989994492796540030555282819844980278448533456846", "id": "MD_6415015518467172605724925"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1135380421155586442283934 | 11353804211555864422839340430560362055029327967313391757024191415877572045540390090797378495853609570699073748939806821588509178386500937815476608654438881 | 2025-04-16T16:33:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.579925 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3098248514417744625850083 | 3098248514417744625850083121790087076812109870085585451769074674579390225678265294637083313827091529029862800692544128826542683885236386958659960141699965 | 6324778781877711329000766660316458679302925444129695477135269775320051824990211322403051159671232507812111496984306147638169222845213182895737679231622343 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6009508582,
3.1589723349,
1.2912537282
],
[
-0.4472559021,
2.4143863298,
0.6628616726
],
[
-0.249198272,
2.419825552,
-0.8301948119
],
[
-0.7269165286,
1.1616197355,
-0.1688603754
],
[
-2.0422139049,
0.7279521335,
-0.3915063457
],
... | [
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_3753"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4358/MD_2381461906563380544424358.json | null | {"dipole-moment": 1.9673, "electronic-spatial-extent": 1125.2077, "enthalpy": -422.558698, "heat-capacity": 32.415, "homo-energy": -0.23402, "homo-lumo-gap": 0.21327000000000002, "internal-energy-298K": -422.559642, "lumo-energy": -0.02075, "polarizability": 77.28, "zpve": 0.156205, "hash": "2381461906563380544424358872340384301133551306937630609836675597062582902569390883337681631785267338440416612203763853747706492165918866020812130854370139", "id": "MD_2381461906563380544424358"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136032728734666224849986 | 11360327287346662248499862934048865504284297616781802277227094262603988940831900691217469174142209546661666746275855651026549892988026193685392023425882635 | 2025-04-16T18:54:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.818968 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9270024468105815559506844 | 927002446810581555950684459356053949731620928191400752636651938763999893883674397814761051832846954831441747373223683098427422419867047571281887767383643 | 4535722463285382940424475944850817970073787854139747153793859924763713815804187466803094694829487179036744121614665437749135119843666719842934361554451449 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6584848537,
2.9416476845,
-1.6325594503
],
[
2.0339611308,
3.2674680843,
-1.6821125269
],
[
2.9048873875,
2.0236489675,
-1.6160299131
],
[
4.3117248293,
2.3000534753,
-1.8079958885
],
[
4.6668207545,
1.4898529412,
-0.6695189426
],
[... | [
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_5843"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7913/MD_3072598519159018255907913.json | null | {"dipole-moment": 2.8437, "electronic-spatial-extent": 1292.8023, "enthalpy": -422.491402, "heat-capacity": 34.632, "homo-energy": -0.24855, "homo-lumo-gap": 0.28239, "internal-energy-298K": -422.492346, "lumo-energy": 0.03384, "polarizability": 76.81, "zpve": 0.155106, "hash": "3072598519159018255907913213855100233377705576136294521324542141124160559197882511852286160507410983700922898994709150718409906615832098283040639835717989", "id": "MD_3072598519159018255907913"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136035495641905691052188 | 1136035495641905691052188485970633910137111609665821244090576425667624972725262466942312575633717104006559892696678624157182334984910184584726755595748965 | 2025-04-16T18:32:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.747058 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6320439185646523743322938 | 6320439185646523743322938107719037275341955234048062392720766302644622208703098603880244169260920316284885140092035451744429857404956772272832728896143138 | 11290277496303023195104838027448929784298607599379040018027352084704510335173461815144752594839598737217308785980372724985528434471167262626388570347744451 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4530226097,
-1.8093251015,
-1.4222767604
],
[
-0.7197572704,
-1.4363632066,
0.0500714931
],
[
-2.2027170756,
-1.3054181615,
0.3297188176
],
[
-2.5431330419,
-0.863948046,
1.6447199821
],
[
-2.8464113058,
0.004627039,
0.5450708055
],
... | [
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_3185"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7919/MD_3334556648672261080137919.json | null | {"dipole-moment": 3.6906, "electronic-spatial-extent": 1067.865, "enthalpy": -422.565323, "heat-capacity": 31.421, "homo-energy": -0.2396, "homo-lumo-gap": 0.22497, "internal-energy-298K": -422.566268, "lumo-energy": -0.01463, "polarizability": 74.46, "zpve": 0.157509, "hash": "3334556648672261080137919442605941364674129973288988756523630896012146876536620074066074511265550094492974915825851527334790966306295597116695751550469872", "id": "MD_3334556648672261080137919"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136623076254548487449359 | 11366230762545484874493597151259729836812963936579783033113197888357031495258289715334793340727845257842187804207206114908232194900566431442788117749609596 | 2025-04-16T20:47:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.872365 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1249639512575093341996182 | 12496395125750933419961822509256555835363800716790843267432626064145588244197199965553894707907135979718402146081818571151060436779523626979784732796333256 | 11033888707802378577449244695037680342321351853789343544049214036925993373294678499843255893241320561906607303652359655084812191777831534357876847236205225 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9616235387,
-1.2410186599,
-0.2389745297
],
[
-0.3318847673,
0.116389472,
-0.2113927049
],
[
1.060654341,
0.5622053281,
0.3182752321
],
[
0.4272054463,
1.7273078178,
-0.472000401
],
[
0.0188748935,
0.7554869319,
-1.5101821576
],
[
... | [
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_1810"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9206/MD_1103569908270821514679206.json | null | {"dipole-moment": 2.4972, "electronic-spatial-extent": 1222.2407, "enthalpy": -422.459523, "heat-capacity": 31.681, "homo-energy": -0.23714, "homo-lumo-gap": 0.31747, "internal-energy-298K": -422.460467, "lumo-energy": 0.08033, "polarizability": 76.1, "zpve": 0.155567, "hash": "1103569908270821514679206366787045843849147408395037889593787890836514610969936549702580882927483642753553188962751355858119803062818733963848211998758221", "id": "MD_1103569908270821514679206"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137866959695657783826039 | 11378669596956577838260395534649989315661682202582923362630823626790771179436320426671746307653484662126958935861581449497249640876812179029592207526638596 | 2025-04-16T16:28:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.31104 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1093532810532936132117282 | 10935328105329361321172826107672281350130950858240544671529478164485669545190907570868858547263082881247086406541494805824337009611152883009693418146406327 | 2061067283917343485428180685310789766297888298938491724889401452105382502955039375984744541885906432313393231022753478135472647030264687761749707795954552 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0756241131,
0.7067457488,
-0.0474676053
],
[
1.1250188443,
-0.3756206358,
0.1356691085
],
[
1.4912578849,
-0.847188335,
-1.1583183495
],
[
2.3686778084,
-1.9588088332,
-1.1505795236
],
[
2.3450068332,
-2.5715924975,
-2.4792843586
],
... | [
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_5903"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4864/MD_7961618228000165025534864.json | null | {"dipole-moment": 1.1202, "electronic-spatial-extent": 1449.6881, "enthalpy": -422.471156, "heat-capacity": 35.707, "homo-energy": -0.25325, "homo-lumo-gap": 0.28508, "internal-energy-298K": -422.472101, "lumo-energy": 0.03183, "polarizability": 78.77, "zpve": 0.153196, "hash": "7961618228000165025534864019219878551616148616947503356831194664928295395185719652515945472402769255759704293116221704074959892106378334052486910911708", "id": "MD_7961618228000165025534864"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137980802508477616339190 | 1137980802508477616339190347499557094222878214649404249146557765615881768414047443787670187438606161714752243301390278862594048712998427909954400483746440 | 2025-04-16T18:59:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.300927 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5170658353472384975909663 | 5170658353472384975909663995866336220023512706073181809390149987821219696350577650143354208481442750776133911220338354605793554513353462097387247417537475 | 6681260654763619584983562462037224173993393805159213078220192773674276794632470974461035315923085309238896203421993007079839386412904551667775179880766605 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3154209812,
0.6553718822,
0.3311667397
],
[
-0.0339387719,
0.0112831035,
0.3276878048
],
[
-0.3400323941,
-1.2881738232,
0.3976323218
],
[
-1.8415621291,
-1.5634330026,
0.4150554974
],
[
-2.3103190473,
-2.4497464234,
-0.7322744912
],
... | [
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_2528"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4544/MD_8694289608037753301884544.json | null | {"dipole-moment": 2.3642, "electronic-spatial-extent": 1125.9508, "enthalpy": -422.548713, "heat-capacity": 34.049, "homo-energy": -0.24122, "homo-lumo-gap": 0.23931999999999998, "internal-energy-298K": -422.549657, "lumo-energy": -0.0019, "polarizability": 76.77, "zpve": 0.155299, "hash": "8694289608037753301884544478457482000882519701784614852970018033359981176634132356582296285869229653414897260051789891651921583044452378147109490878779035", "id": "MD_8694289608037753301884544"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137958190884788434808093 | 11379581908847884348080930507130710698529118961241998555876696878225118425804201831992359327453652935842188384254053503059725702840137549002203925817738071 | 2025-04-16T17:55:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.180054 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5477524662999504630140841 | 5477524662999504630140841938611655799150248418822350036370460714705366586063677467355618096284104398560336871732791772362789600998224274603832813110762006 | 3568673780217939021240115775534860262072615701028149657863614324266318789299290367174435811081268502755187764230308667574188535616764001501717408020499231 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3860481407,
-0.2111997176,
0.4342277917
],
[
-0.7220653149,
0.5148783922,
0.8482643199
],
[
-1.5458277609,
0.060575238,
2.0430137675
],
[
-3.0523334315,
0.3090688425,
2.0748572972
],
[
-3.443389149,
1.5050333892,
2.965407359
],
[
... | [
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_3407"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1018/MD_8403361507445772726571018.json | null | {"dipole-moment": 2.7802, "electronic-spatial-extent": 1127.6275, "enthalpy": -422.545326, "heat-capacity": 33.002, "homo-energy": -0.22701, "homo-lumo-gap": 0.23437, "internal-energy-298K": -422.54627, "lumo-energy": 0.00736, "polarizability": 77.11, "zpve": 0.157495, "hash": "8403361507445772726571018060013640749212329252477407055856035097895467042523973538511516365735025018816527386129401074673038709365752128736303366750778325", "id": "MD_8403361507445772726571018"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136135251347093640129645 | 11361352513470936401296458409492911388384914131392147960383482711775148945088588096331220699532342108367035086668354134611337188343865744927940578567358830 | 2025-04-16T18:30:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.72136 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1338381067320526983466781 | 13383810673205269834667817593253438247262055205202607097997322176612204656358661181580289176708368239212722272218322469366431061789362621857540987589603299 | 6465811465518878493089791044718191174376744079842719301018728372350154112381003574228651733006954344649656604165709283225269191371965522471456054499129222 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1844647826,
0.8645025241,
-1.1814358585
],
[
0.4478852224,
-0.442142529,
-0.5843701004
],
[
1.065544867,
0.1853951314,
0.5698411112
],
[
2.5890008682,
0.2299506459,
0.7544020268
],
[
2.6808239481,
1.0156688203,
-0.5754971034
],
[
... | [
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_0509"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8337/MD_7822110895060548452708337.json | null | {"dipole-moment": 0.652, "electronic-spatial-extent": 950.2597, "enthalpy": -422.494952, "heat-capacity": 27.956, "homo-energy": -0.24966, "homo-lumo-gap": 0.31954, "internal-energy-298K": -422.495896, "lumo-energy": 0.06988, "polarizability": 74.1, "zpve": 0.159856, "hash": "7822110895060548452708337680590676780077403457260623412455032436439373937689181381845690977823530747752381616945195075921310345154772010986890355747126608", "id": "MD_7822110895060548452708337"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136149519220096605940986 | 11361495192200966059409868857680910192273524298384777447329043448882443673781547245993457603782228984803792938275121621067144408382660890704648740508085345 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.128443 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7856655717337972209531166 | 7856655717337972209531166469464973820536833445882726519365736160666546497285590789928171586734633520003834020190168413846151048762876349383628569900660166 | 5213441585784636476908307116768348238745117158203366970291995687076072196439726241586621978198282789393657195721015270812874859630735548666977748612052149 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.4626782875,
-2.3625286928,
0.3917116415
],
[
-5.2016466774,
-2.3767312701,
-0.2650176198
],
[
-4.2593883496,
-1.3880280496,
0.2572167414
],
[
-3.5027439506,
-0.5820645057,
0.7397554939
],
[
-2.5750631743,
0.3839247898,
1.2888907616
]... | [
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_4617"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7612/MD_9916479281838731849117612.json | null | {"dipole-moment": 1.0413, "electronic-spatial-extent": 2069.5657, "enthalpy": -422.500589, "heat-capacity": 35.272, "homo-energy": -0.24621, "homo-lumo-gap": 0.27664, "internal-energy-298K": -422.501533, "lumo-energy": 0.03043, "polarizability": 82.39, "zpve": 0.155632, "hash": "991647928183873184911761270797241356024447764914993058311126754106839372159908933270790053385667021178816354295815373598007690054589367368766908484059225", "id": "MD_9916479281838731849117612"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1136101638239815441550057 | 11361016382398154415500572845499701736356972735709118116675800219111882327470532581271517852696567066998007870384960651573656259736424541343240016189722607 | 2025-04-16T20:04:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.183483 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8689201657870249430009782 | 8689201657870249430009782761084373986256423901742613470735741067535051607987882611704221310264654682179619818602086830488287844733335204653391342251885201 | 11315332241124165282622144027652974287988407222769776140502752243483849464192170895976732139546887848496401879576931932340847076573400132181506800177382052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7514190282,
-0.4218161413,
1.2883033121
],
[
2.4085698227,
0.5787324385,
0.3053476273
],
[
1.2490640657,
1.5264478391,
-0.0483764513
],
[
1.32501582,
2.2333038059,
-1.2799184889
],
[
0.5494975017,
1.5772559347,
-2.2863303142
],
[
... | [
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_0319"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1585/MD_1218579580323419863551585.json | null | {"dipole-moment": 2.3666, "electronic-spatial-extent": 1007.4146, "enthalpy": -422.547117, "heat-capacity": 28.779, "homo-energy": -0.24482, "homo-lumo-gap": 0.31636000000000003, "internal-energy-298K": -422.548061, "lumo-energy": 0.07154, "polarizability": 73.72, "zpve": 0.159251, "hash": "12185795803234198635515858980894149982668536512768081645383839938013493642282528167731383130424848477724888150636340814729225331401794708856744292222571494", "id": "MD_1218579580323419863551585"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137564137912431442458416 | 1137564137912431442458416914940402333767024006008601446287702557265335259578902321582001652334714104544699835779735272262443797501400520539193924496521875 | 2025-04-16T18:15:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.888611 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5234999394540137565432637 | 5234999394540137565432637621603048312255424630746966108278176193307084488547662617912584528695780325596002982247627339282233051112104905543552589895141747 | 6440284801963936747000168342351663784267796650705121114808402075588508319526029355146371281580770926364057262642880232878756695658827775835100220638565126 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.2021388374,
1.7046773892,
0.2118624992
],
[
-0.9664665284,
2.0170383335,
-0.6444111244
],
[
-0.2225635515,
0.7353084946,
-1.0701849345
],
[
0.3492365858,
-0.0042558701,
0.1191876303
],
[
-0.0471573578,
-1.0676504494,
0.5225025824
],
... | [
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_1694"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7622/MD_1323922181457656730287622.json | null | {"dipole-moment": 3.2359, "electronic-spatial-extent": 1291.1675, "enthalpy": -422.566005, "heat-capacity": 34.432, "homo-energy": -0.24168, "homo-lumo-gap": 0.20519, "internal-energy-298K": -422.566949, "lumo-energy": -0.03649, "polarizability": 76.91, "zpve": 0.153666, "hash": "13239221814576567302876224056609807860746317074061979545769152511409250867681138496371755279098980496028446877231452797127262448708311932863207459128477018", "id": "MD_1323922181457656730287622"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137146277698704383305715 | 11371462776987043833057157191672072628668929560645792975875841603209838489990543811780502948203460996020693971535150474773850187786519201099026263893063395 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.043843 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4689211043679880101842521 | 4689211043679880101842521418587695243463771768761557407469256740830219498544178981890724525318790178835006372154530155268264080913073160718313859348947674 | 10838366672543019490802838533987648280270923274926254477839434979198504172909015752640077921458947657897231388634320582744783576342366583218375287592675404 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2998196413,
-0.125383861,
-0.1809794607
],
[
-0.091005379,
-0.115153084,
0.0446131874
],
[
-0.460086458,
0.5194677833,
1.2395775723
],
[
-0.1249545621,
-0.1012499251,
2.5982508156
],
[
-1.1164515916,
-1.1992730347,
2.9343540147
],
[... | [
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_5486"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5092/MD_9932068375156330269735092.json | null | {"dipole-moment": 2.122, "electronic-spatial-extent": 1023.9571, "enthalpy": -422.504193, "heat-capacity": 29.497, "homo-energy": -0.22248, "homo-lumo-gap": 0.30417, "internal-energy-298K": -422.505138, "lumo-energy": 0.08169, "polarizability": 74.39, "zpve": 0.158067, "hash": "9932068375156330269735092683294414200819780484041246413020400094935638952188145183086509834470442905275189580354664467699943455681186683323634666683504992", "id": "MD_9932068375156330269735092"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137213969667209450913223 | 11372139696672094509132239111400840421646818667704258635831373946187182479688680869694444682228662472587362157479442799570985112069391074483393472241956563 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.011742 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1686450543666996358260495 | 1686450543666996358260495950285607365107228137321040154110065231883249461115715549377915301270397015150459495618438477349117199857915691365514980329331644 | 5362754307894481360179213132412476214903773100918541803666026258286992102809958101138501778962415163261244036269524029686264811831010078053852534063745399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.7161407038,
3.2841000147,
1.1604372971
],
[
2.7304782522,
2.3964454955,
0.7203321787
],
[
2.3090390212,
2.5344552207,
-0.7069721141
],
[
1.3483805577,
2.9226671108,
0.4026251345
],
[
0.1560776879,
2.084075765,
0.6752187571
],
[
... | [
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_3771"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1917/MD_8315832466882713687301917.json | null | {"dipole-moment": 2.4234, "electronic-spatial-extent": 1243.9779, "enthalpy": -422.46511, "heat-capacity": 31.799, "homo-energy": -0.23347, "homo-lumo-gap": 0.3151, "internal-energy-298K": -422.466055, "lumo-energy": 0.08163, "polarizability": 76.27, "zpve": 0.156223, "hash": "8315832466882713687301917263069468299209259819692637043284564359796471190636772619394759651581515550759529822238422747905621687028510440930931237270626139", "id": "MD_8315832466882713687301917"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5894343515530647490516053 | 5894343515530647490516053984935576471778299302344485177008624382789459702135302591305757503764542417884171386694063445414877607604728380536841513875848547 | 2025-04-16T21:26:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.205451 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7823545382667629747944193 | 7823545382667629747944193934712594983147430846118147030727548757484659098671528909591157911687789442256748679702154712466848451973849164317444545465268588 | 8779210296661687619712581463639884693735594419409431659835657095496036294823634399413610710382051366119735729379137387738371560289863687486276783342881191 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5126984926,
-0.1770558978,
-0.1198750655
],
[
0.0579360444,
-0.1369067388,
-0.1343701007
],
[
-1.1468901135,
-0.0890283319,
-0.1325010364
],
[
-2.5845614841,
-0.0278891948,
-0.1822681908
],
[
-3.3185892367,
-0.0580425287,
1.0582524406
... | [
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_4873"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1927/MD_5564587804863808476461927.json | null | {"dipole-moment": 2.0835, "electronic-spatial-extent": 1451.678, "enthalpy": -422.50201, "heat-capacity": 37.029, "homo-energy": -0.25147, "homo-lumo-gap": 0.2732, "internal-energy-298K": -422.502954, "lumo-energy": 0.02173, "polarizability": 81.81, "zpve": 0.153276, "hash": "5564587804863808476461927156426166107588035613633232231311164854166847959891056219477330982612226314982734427716010159142969709389234166587554257633261173", "id": "MD_5564587804863808476461927"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5894665423656597800125091 | 5894665423656597800125091186288106680649066281444062426717259886697227415901336782214415077546620872405145179275768915542122044379009207164315627967163669 | 2025-04-16T20:03:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.941519 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3379417123947351970577830 | 3379417123947351970577830859880534666822176387094600792551514514084002656094496867429741961897016401717674873659804660236009748281741208756324275114854204 | 5901105717425766113008765415294188427377984834293435398549389736195321772248168327185581126624690502835593541523483600394258701630808087886982575135789499 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.957164507,
1.4179288909,
-2.8053299798
],
[
2.4221493257,
1.0542142642,
-1.5460095764
],
[
2.6236043016,
2.1275780831,
-0.5074510435
],
[
2.9878569034,
1.6130438617,
0.6652698398
],
[
3.1309437776,
0.1070050722,
0.610089779
],
[
... | [
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_3498"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5330/MD_8549354960297677834935330.json | null | {"dipole-moment": 2.7223, "electronic-spatial-extent": 1217.7174, "enthalpy": -422.535717, "heat-capacity": 31.601, "homo-energy": -0.24252, "homo-lumo-gap": 0.26018, "internal-energy-298K": -422.536661, "lumo-energy": 0.01766, "polarizability": 76.35, "zpve": 0.15741, "hash": "8549354960297677834935330844902544898589601246882440928476267708656585514982654313300326071032806129925249042812376157846902882577407189284454385251613548", "id": "MD_8549354960297677834935330"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5895604423279241124195170 | 5895604423279241124195170446614591715047294892812151161513199767260182347937720562760572173089821482933979801117773518268648691012482016879879228415329045 | 2025-04-16T15:44:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.479987 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8748583963936734147281064 | 8748583963936734147281064853271306912051402014229094234845735130152737749631860187422041338128829264448051248367465459938122909253199416132974174009876080 | 553571338843048953699123858944783992217084920590056912694516641023072971475367168098674605841163601625816550151367100760008028494163426077062467944798810 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3036772027,
-0.382184447,
-0.7530207263
],
[
0.9371794071,
0.0907876194,
0.5434104119
],
[
1.3422284683,
1.4705762551,
0.4014457863
],
[
2.4529183416,
1.6537703183,
1.2503436476
],
[
3.7593969516,
0.9128738858,
0.9311878961
],
[
... | [
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_4040"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3261/MD_8831287260136559985053261.json | null | {"dipole-moment": 1.0712, "electronic-spatial-extent": 1027.1043, "enthalpy": -422.520635, "heat-capacity": 31.457, "homo-energy": -0.22047, "homo-lumo-gap": 0.28991, "internal-energy-298K": -422.521579, "lumo-energy": 0.06944, "polarizability": 74.07, "zpve": 0.157268, "hash": "8831287260136559985053261283018715041883829858759016874061567821301590155649864695306848037170753259935266075990308536063232456536095973812515155765460008", "id": "MD_8831287260136559985053261"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5896335261155712901542058 | 5896335261155712901542058577718762120498890197758315771498820665547839707010906416101189854979918296712649064681983463902979764927120552880282795953712784 | 2025-04-16T21:43:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.663972 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9658063773833654889360027 | 965806377383365488936002704860481226544721917265917482285561539382984710581454519518203875953382758904294507120074190824189975687161190036386536530835853 | 9827873571426511182971017519694280546034801455920062800832692361905000668209520612693952866201626857531342598716538496009189330820907686060215229407024645 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3102851079,
1.3833739122,
-0.0890597822
],
[
-0.0769716133,
-0.0111779605,
0.3303272204
],
[
1.2947589434,
0.1205168542,
-0.1503160653
],
[
1.4285790939,
-0.2322565594,
-1.6557591059
],
[
2.8515959556,
0.2887897276,
-2.0061959488
],
... | [
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_0516"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9527/MD_8596303611083948836499527.json | null | {"dipole-moment": 1.0729, "electronic-spatial-extent": 918.6348, "enthalpy": -422.493426, "heat-capacity": 27.905, "homo-energy": -0.24024, "homo-lumo-gap": 0.29561000000000004, "internal-energy-298K": -422.49437, "lumo-energy": 0.05537, "polarizability": 73.7, "zpve": 0.160194, "hash": "8596303611083948836499527848695684471719849898028165555207262011769090482111631384466299303924181602629441485669696352438118909125900944877576248180283108", "id": "MD_8596303611083948836499527"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5898721888689132510902335 | 5898721888689132510902335751676742881053997591151842440941255909369930287711307015715486607059755072850367839599862372388807781207975940455474538860851478 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.940983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4256961689884393057301221 | 4256961689884393057301221392892973045736265686070909785982899804066462322929889937532935679969847309181754996488441660752744036761399926386301516145885607 | 3697105184481042981230970147086058509830822072087507570608967981516405979140875814305101344991465588245838238973924166394358156320908829231225698351268394 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.9871639109,
-2.61985756,
-1.9896919613
],
[
4.4980502055,
-2.8941289479,
-2.2687739899
],
[
3.6286947811,
-2.5485342648,
-1.1501021361
],
[
2.9259365964,
-2.2682362391,
-0.2124712808
],
[
2.0654611203,
-1.8934089968,
0.8812163836
],
... | [
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_4610"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0162/MD_1195243633847949916110162.json | null | {"dipole-moment": 1.9314, "electronic-spatial-extent": 1649.2714, "enthalpy": -422.491912, "heat-capacity": 35.992, "homo-energy": -0.24803, "homo-lumo-gap": 0.27538, "internal-energy-298K": -422.492856, "lumo-energy": 0.02735, "polarizability": 82.13, "zpve": 0.154289, "hash": "11952436338479499161101629905180310202630344356440345881253890881421337339983510929902623539002164459405045002156084147065990922352467010520181849417123426", "id": "MD_1195243633847949916110162"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5903457460552313990606541 | 5903457460552313990606541486241660312859506524518172663733851907444533725516127130427816064648333549689628495520904347777696796580316074743289003300600111 | 2025-04-16T17:23:23 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.789298 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8546021922918797290660783 | 8546021922918797290660783472043192397196581213645102353373201782441784817446876942061439209218809541387322587775797406929273966619547744129214282795817601 | 7250311290264484350359603980201070467711346721955293837871573899231835418649949670420739173296524112826942278199311975225855310469072329310916094260066932 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0058885013,
-0.2899447022,
-0.2209170877
],
[
1.4939923438,
-0.0819888885,
-0.0855504684
],
[
2.3285443479,
-1.1536584107,
0.6108406174
],
[
3.6557939746,
-0.5997982975,
0.5051869508
],
[
3.4101220705,
0.6172266982,
-0.179343942
],
... | [
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_2435"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5497/MD_8234098973428939931265497.json | null | {"dipole-moment": 1.5955, "electronic-spatial-extent": 934.8124, "enthalpy": -422.533512, "heat-capacity": 29.036, "homo-energy": -0.21958, "homo-lumo-gap": 0.29452, "internal-energy-298K": -422.534457, "lumo-energy": 0.07494, "polarizability": 73.54, "zpve": 0.158884, "hash": "8234098973428939931265497801729006544602908868105980303681442943680604108300024083191858295138730156936750626296682397950510690062798313661277679158084361", "id": "MD_8234098973428939931265497"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5904168765030002985969019 | 5904168765030002985969019861986029694739322643318358738584390470295869270114184416971405494921707323867641046127132802584021196836302952303765885285510508 | 2025-04-16T18:05:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.807221 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5363382545171207538051020 | 536338254517120753805102080677898974738944517568824799939259572361384880637108895917045704859122267194593144933650687085006739032369012625253299704286404 | 4970031063639360570734214725906128079671354899652986549345241611682689955982344695822606398921497634671935122886913119228174612382043090616482432683695627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0434586737,
0.169274036,
-0.2889135479
],
[
1.4039317028,
0.076122459,
0.1462664833
],
[
1.8928880223,
1.3196343457,
0.6277265835
],
[
2.6525789894,
1.9114044391,
-0.469229621
],
[
2.8428727167,
0.8475337602,
-1.6263631638
],
[
... | [
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_2466"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7773/MD_1227031667072013175587773.json | null | {"dipole-moment": 1.3979, "electronic-spatial-extent": 925.8752, "enthalpy": -422.459791, "heat-capacity": 30.654, "homo-energy": -0.23563, "homo-lumo-gap": 0.29683, "internal-energy-298K": -422.460735, "lumo-energy": 0.0612, "polarizability": 74.61, "zpve": 0.156826, "hash": "12270316670720131755877738401302004846914169807390658340177609417526290022730908013945414053777788080543119386846361143228975975552615381852382633694237820", "id": "MD_1227031667072013175587773"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5907850352794942333127844 | 5907850352794942333127844883608193150825118043037745269460257159469493484504925973121319109209195241492766335519907915439821947806085768776416725641178074 | 2025-04-16T18:14:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.794922 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2411195868949770882117344 | 2411195868949770882117344816896141790592074201168214968509352317470066714108675504862972664795152527613814177464997664735235108953171917664332362222426072 | 9170009687215365925002247974113563147709266187824715327818507116370440266048728782619080011150571676223033500847992431522867033560305064668348152922795021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6272197576,
0.3281579046,
0.0171706734
],
[
0.2439582946,
0.0046513086,
0.0059586599
],
[
-0.4430441869,
0.5386373723,
1.0693275054
],
[
-0.8772478645,
1.9750228519,
1.1726889311
],
[
-1.914972818,
0.8648092799,
1.1393421653
],
[
... | [
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_5093"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9921/MD_1302819487957678929909921.json | null | {"dipole-moment": 0.9244, "electronic-spatial-extent": 1195.0064, "enthalpy": -422.456205, "heat-capacity": 33.524, "homo-energy": -0.22656, "homo-lumo-gap": 0.29519, "internal-energy-298K": -422.457149, "lumo-energy": 0.06863, "polarizability": 75.81, "zpve": 0.154172, "hash": "13028194879576789299099211382918141345363060899429499019511299120323276745211321754726134280778706286005205560443107581064747548019383010873326385075128904", "id": "MD_1302819487957678929909921"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5915101286597492933549175 | 5915101286597492933549175894140344509384268533056534322008536980071996240842646037296079779231900750196508545435797427280388513816070395466278288700995711 | 2025-04-16T16:00:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.051108 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6491382611899644936912426 | 6491382611899644936912426176434027729663493281367852370027079261325763112077981816799296907065889615179226694301546310102216967344498429788601612874046325 | 4989603509461783283494267081088294542226991837818472800510993885623504338913817006984462520529826594545166628876225355318787827111398181644445848891622274 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4552957372,
-4.6939997807,
-1.1803257397
],
[
3.0539513811,
-3.3201761173,
-0.6547203706
],
[
2.4791375871,
-3.2761660954,
0.7943607622
],
[
1.1833711118,
-2.777081444,
0.1323017599
],
[
0.7938657586,
-1.326649191,
0.3697662066
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5665"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5321/MD_5918136623210601582415321.json | null | {"dipole-moment": 2.5562, "electronic-spatial-extent": 1273.9345, "enthalpy": -422.500218, "heat-capacity": 35.733, "homo-energy": -0.25079, "homo-lumo-gap": 0.27196000000000004, "internal-energy-298K": -422.501163, "lumo-energy": 0.02117, "polarizability": 77.56, "zpve": 0.154357, "hash": "5918136623210601582415321900812021130308483433807278071037406491868636692533636445121325127333242108172210331313829902261494655752436115197504737018622080", "id": "MD_5918136623210601582415321"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5913434804317780715184850 | 5913434804317780715184850192371404650911247457539635831121220551085872110868588857832737956866481219538301280794982586812073032112002858978959341227727942 | 2025-04-16T18:22:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.946943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1197446496711034271068975 | 11974464967110342710689758356294959795674114801656373252346507317568514624483405335289479435247163854110379803484331760305787522194870100932741601424257493 | 2969053942224707492215467029440458500405820540613294011607213484678726722486193654267648658488073505509611652496645977627965449471164913520037729785838679 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2843605794,
-0.4819406168,
0.7729661703
],
[
1.1522381371,
-0.1342355453,
0.5146598493
],
[
1.622145227,
0.5741935898,
-0.7500662115
],
[
1.922686096,
1.2113824216,
0.560477747
],
[
1.4735558065,
2.4921016068,
0.8100248176
],
[
... | [
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_1869"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7845/MD_1217289497237016201487845.json | null | {"dipole-moment": 2.481, "electronic-spatial-extent": 1099.6734, "enthalpy": -422.499045, "heat-capacity": 33.8, "homo-energy": -0.23284, "homo-lumo-gap": 0.30197999999999997, "internal-energy-298K": -422.499989, "lumo-energy": 0.06914, "polarizability": 76.03, "zpve": 0.155022, "hash": "12172894972370162014878451766447347406176125610295844171042453969817745848081051160564119793937134133474753645733551993895497785737205101802733649616751916", "id": "MD_1217289497237016201487845"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5913436199271065104807363 | 5913436199271065104807363629746642765645585007550223874629765332399758724696894490339238578585607896213429540172803450049621437630055081331658081857605161 | 2025-04-16T19:00:21 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.903986 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3777384849732670868563426 | 3777384849732670868563426571991811123616994285044240007362857082556679662914147459627410056776965962416100092246524805894111225788079382315921917364899147 | 8382473207895459569057971471318173999476100949166097607473817631589388193974063311437595435817324134174679909761644113642251129805907983594495534815908594 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.3817562016,
-1.9537467053,
-2.0502047163
],
[
-2.2936830518,
-1.2034208054,
-1.5778265227
],
[
-0.914410228,
-1.8964615282,
-1.3938841419
],
[
-0.7641101074,
-1.1625853537,
-0.0259987546
],
[
-2.2648072469,
-0.7641456883,
-0.0776274228... | [
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_4018"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5884/MD_6476951902828940225215884.json | null | {"dipole-moment": 2.4174, "electronic-spatial-extent": 1153.9056, "enthalpy": -422.571384, "heat-capacity": 31.389, "homo-energy": -0.23691, "homo-lumo-gap": 0.21596, "internal-energy-298K": -422.572328, "lumo-energy": -0.02095, "polarizability": 74.53, "zpve": 0.157584, "hash": "6476951902828940225215884567332129524126949415046881324011606093938474459052348705630012680188724726727832781725704400386482496649095106359230279245818786", "id": "MD_6476951902828940225215884"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5921500113263474713248349 | 5921500113263474713248349260420429169596016755893659957215492365947843330830883774585794294283856795891485731296585438839267393286312459397948404612668273 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.216844 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6694181256643705671824052 | 6694181256643705671824052910976420258745560142517455828139731302929041949233450208093255822837145706849367975363489238881991150708455356203055405654882700 | 7266239145892830898200599226335827171081409651289816238160895506552966456781777519642376851839623334439737097901385146373167073325091781470091803474537326 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0116615795,
2.11127075,
1.1334106069
],
[
-1.9423168757,
1.0393178048,
1.0750896158
],
[
-1.0453227198,
1.0449381279,
-0.1625024528
],
[
-2.1002398503,
-0.076267152,
0.1086352307
],
[
-0.9994695679,
-1.136154832,
0.2847038266
],
[
... | [
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_2785"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4613/MD_1071098866479751623564613.json | null | {"dipole-moment": 2.6691, "electronic-spatial-extent": 1184.4452, "enthalpy": -422.544387, "heat-capacity": 35.094, "homo-energy": -0.23285, "homo-lumo-gap": 0.2197, "internal-energy-298K": -422.545331, "lumo-energy": -0.01315, "polarizability": 76.95, "zpve": 0.154454, "hash": "10710988664797516235646137400563090235633542777442486961020192223272380395026005032970519995049759422876262571712709712000796955799313152651533421034625198", "id": "MD_1071098866479751623564613"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1137605913750810849801818 | 11376059137508108498018186954480683780840741580784634442597003863934315221212236479620535247960604600603029850669680127519836190443300071541043233126581569 | 2025-04-17T18:26:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.68897 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1843999885875494621319326 | 1843999885875494621319326360943176918350922626969569903929289454770638254376774921566798655274613248731848641275603022783843844118166879446883183534590976 | 13030415932389763096334818955708762940860641098320428230795428668558773776520641586737937107714206594332872658188343806268062166327151360027636102351626620 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.888300228,
1.6304516696,
0.2579774267
],
[
1.4099584541,
0.2003619875,
0.3618625153
],
[
1.451794653,
-0.670021033,
-0.8643285619
],
[
0.8641024077,
-2.0378645451,
-0.5437297524
],
[
1.7149619652,
-2.1794750866,
0.6288791205
],
[
... | [
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_3338"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4962/MD_1227228922403341087194962.json | null | {"dipole-moment": 2.032, "electronic-spatial-extent": 1143.2582, "enthalpy": -422.524584, "heat-capacity": 33.779, "homo-energy": -0.23319, "homo-lumo-gap": 0.21351, "internal-energy-298K": -422.525529, "lumo-energy": -0.01968, "polarizability": 77.63, "zpve": 0.154597, "hash": "12272289224033410871949623627302772791362894473799704944243760157698728892511222521909744947168617344674592801648686434514420045092842015251686691161144674", "id": "MD_1227228922403341087194962"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1138389584665409012132213 | 11383895846654090121322135924274656577934841960091560371277813886976581655482988136060123338415193404672567460387448980861319892716937644819232164103334249 | 2025-04-16T16:30:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.713651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7174081585961067898626691 | 7174081585961067898626691716979387373810297887815145143167515143009101598078191555319672817200979770330041669791789406145845912338360061035636985898359273 | 6405286468187113429008423401153699692020951453736163713292256785445490663533433365120790152309127828856188042309595331337455836400294431900052592634926059 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4481800549,
0.3819436534,
-0.45811091
],
[
0.0882926485,
0.283802326,
-0.0527899032
],
[
-0.7787193725,
0.4673938129,
-1.2772167741
],
[
-1.012517641,
-0.7530376987,
-2.158360483
],
[
-2.1269225638,
-0.2011906241,
-1.3091927645
],
[... | [
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_5165"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2606/MD_1014254161428493021082606.json | null | {"dipole-moment": 2.1131, "electronic-spatial-extent": 1156.0434, "enthalpy": -422.52743, "heat-capacity": 32.161, "homo-energy": -0.23304, "homo-lumo-gap": 0.24931, "internal-energy-298K": -422.528374, "lumo-energy": 0.01627, "polarizability": 77.33, "zpve": 0.157276, "hash": "10142541614284930210826066587772784772403583822970832810754282978434445986111466292744472599741806262206441695047348518323871235859646255283612180774191388", "id": "MD_1014254161428493021082606"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1138562007453454440324079 | 1138562007453454440324079599217422177695245479831313801248797981498589848198330114850683385676403353328011673571254618447861120738658725108694804105009354 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.787431 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2397727337911582499616397 | 2397727337911582499616397928598039418689629144095978526340405937809349466363260836664371505078651908826948439611698673066366310666602819175546189617320208 | 4524784232625958564808452409660299024526976355399796166437236228044712983983102126746326901463442059307513469848489793469966730726839049475110534823527538 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.1449208069,
-0.4826223465,
-1.6798754992
],
[
1.5645223465,
0.0625095717,
-0.373470716
],
[
2.1982363488,
1.4080591627,
0.0340234485
],
[
1.6100189786,
1.970341337,
1.2878580855
],
[
2.1216784594,
2.1249598351,
2.5106938992
],
[
... | [
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_5999"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5556/MD_6058207314333889023135556.json | null | {"dipole-moment": 4.2783, "electronic-spatial-extent": 1441.2802, "enthalpy": -422.601653, "heat-capacity": 32.306, "homo-energy": -0.26617, "homo-lumo-gap": 0.23001000000000002, "internal-energy-298K": -422.602597, "lumo-energy": -0.03616, "polarizability": 79.14, "zpve": 0.157078, "hash": "6058207314333889023135556613542445889983124449206826290174837391612994553813529386535269450009286233796203864046627539624655826149747844537279898167267888", "id": "MD_6058207314333889023135556"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1138641163313298923570475 | 11386411633132989235704757229050603056039909693743774778354747474803943162843710137969685163917686418777354932826975301253032481981573914171052194931483343 | 2025-04-17T18:48:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.943614 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1255346954393228391762672 | 12553469543932283917626729766591118598508386953173493011201417807063395174598314940796032011939777352277285789257315727314729871499537161888062892584595101 | 9475099258229235842791240741742284082627949895240583393860933401135568955162140496218024183904205179547896087179815583491016279420492177388490163682826864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0411847489,
0.1559188929,
0.2492088299
],
[
1.443173769,
0.0391462138,
-0.2766344585
],
[
1.9945356137,
1.2607972721,
-0.7152555138
],
[
3.3452346827,
1.3402972886,
-0.2612002457
],
[
3.8215204037,
-0.112810517,
-0.0991024399
],
[
... | [
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_2460"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4452/MD_1018576599020313827534452.json | null | {"dipole-moment": 2.4116, "electronic-spatial-extent": 959.5515, "enthalpy": -422.538543, "heat-capacity": 29.301, "homo-energy": -0.21806, "homo-lumo-gap": 0.303, "internal-energy-298K": -422.539487, "lumo-energy": 0.08494, "polarizability": 73.96, "zpve": 0.158607, "hash": "10185765990203138275344525702257011772868934007000507982244956838466264452513833816838154802256883226632990425477853081809396734016841357875433451519251857", "id": "MD_1018576599020313827534452"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139715525927729064652081 | 1139715525927729064652081569963169595415894165428556754254839353462958138443456172510939914922478149366497840190442759085582691097339300111003176615011632 | 2025-04-16T18:30:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.548913 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7747913770697568776079427 | 7747913770697568776079427423623574803037099183176779659914561220488296015657903268803726173461452775296621827527573443767171674700399192696271726854493117 | 1097121264829545943703216113184305564080710003344700168154604589673738446344924863688729695121073416552708119113177211429179211565691096260017142467908244 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4843208517,
0.5058534929,
0.551999238
],
[
-0.6470294265,
1.0528160096,
1.1576991746
],
[
-1.7107590896,
1.6645993259,
0.2600805626
],
[
-3.1480447755,
1.8683830704,
0.7533497577
],
[
-3.0915494874,
2.9072942678,
1.8814118635
],
[
... | [
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_3285"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5532/MD_1653911723286979221895532.json | null | {"dipole-moment": 2.068, "electronic-spatial-extent": 1060.6383, "enthalpy": -422.523131, "heat-capacity": 32.266, "homo-energy": -0.22834, "homo-lumo-gap": 0.2873, "internal-energy-298K": -422.524075, "lumo-energy": 0.05896, "polarizability": 73.81, "zpve": 0.157514, "hash": "165391172328697922189553259126530708107853598245892868786997157298913212168570762293652726032644059232791286055745650656821473510837564263609904996375707", "id": "MD_1653911723286979221895532"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140632399682206604040809 | 11406323996822066040408092674527231856233196608535135280717187038672383717527874562654306029425845964892892476917055002084651470124376990368006746901632466 | 2025-04-16T16:09:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.135863 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2098294084074233839978490 | 2098294084074233839978490721198493617504735432782302210391626199407249206532411797085652115297804842384168070592248364321509343813710935275703452581045130 | 11909274756109245849537547952078765527111551229667585841719367159769331677151165051930482235541035161313399216759331680855992514448704992200727823032029886 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.997312256,
-2.3848038087,
0.8955804303
],
[
-1.0206199335,
-1.0939138528,
0.1286143024
],
[
-1.8826333683,
-0.8749395087,
-1.111474648
],
[
-2.0661505445,
0.066297893,
0.021781833
],
[
-0.9587970941,
1.1312818116,
-0.0262686711
],
... | [
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_5542"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8248/MD_7374362271807498164208248.json | null | {"dipole-moment": 2.2683, "electronic-spatial-extent": 1247.5999, "enthalpy": -422.540611, "heat-capacity": 34.102, "homo-energy": -0.23707, "homo-lumo-gap": 0.23096, "internal-energy-298K": -422.541555, "lumo-energy": -0.00611, "polarizability": 76.91, "zpve": 0.155366, "hash": "7374362271807498164208248456717980836489077990464324740304275939220921052876212760508208270657867935069296526621778850220725410365699138529119984168720412", "id": "MD_7374362271807498164208248"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139923079025303401764666 | 11399230790253034017646668092277284256015468165352599083546999726131835387468922463991589730000782676639338883336180700695795097970463140197128549973233218 | 2025-04-16T20:56:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.185287 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7444862322977258198403441 | 7444862322977258198403441738982627769569707713438330475351664053321782984421768612811451058504780986783172000729600851287180675089276967208996839001978184 | 7305462829368981023672999961489638507267293947434865526863413355805641138948703235811986655982665128791601727753631502335557746093696815694889745018705779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2574981875,
2.600947283,
1.1475119156
],
[
1.2783180125,
2.4803643767,
0.8905317859
],
[
1.9663127293,
1.5935455941,
1.9417834855
],
[
1.0653333688,
0.7060490171,
2.5934888731
],
[
0.4980004897,
-0.3241727414,
1.8062810162
],
[
... | [
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_0326"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2053/MD_2109502678651402782922053.json | null | {"dipole-moment": 1.377, "electronic-spatial-extent": 882.9395, "enthalpy": -422.512533, "heat-capacity": 27.407, "homo-energy": -0.24231, "homo-lumo-gap": 0.31792, "internal-energy-298K": -422.513477, "lumo-energy": 0.07561, "polarizability": 73.32, "zpve": 0.160435, "hash": "2109502678651402782922053510914335341089802998959049061410351054664597168459502858511651189640316865373870388347947944328716719807310569800069315219232764", "id": "MD_2109502678651402782922053"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140165672382883436098293 | 11401656723828834360982938539602730748985211649699080231102762985857863642434531886293672582785673249451418153235757800523210856668176347979001877369528270 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.700417 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064743009677862237826089 | 10647430096778622378260890448468060637034389283267871737795607335002269524531165319344949755999890757664577519760064358925628900739307583670907584547522575 | 3153347740624423552941581467754640664840495890769529718854699858869345986839401362146684026787452454757445435749379779926145315580968876022767178612412581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0850914696,
1.9672905464,
1.2573512467
],
[
-1.1241029009,
1.0681330837,
0.0229076443
],
[
-2.1054841088,
-0.1543423525,
0.0457266273
],
[
-2.9159125991,
-0.3234240754,
-1.1001167546
],
[
-2.1241548072,
-0.9139618837,
-2.1275776732
]... | [
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_3425"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9795/MD_1296023299053842441629795.json | null | {"dipole-moment": 1.5149, "electronic-spatial-extent": 1111.6557, "enthalpy": -422.563403, "heat-capacity": 31.021, "homo-energy": -0.2346, "homo-lumo-gap": 0.2073, "internal-energy-298K": -422.564347, "lumo-energy": -0.0273, "polarizability": 75.0, "zpve": 0.157279, "hash": "12960232990538424416297959122518028047511643426044137249451573623036079643980782127858760248572935289674983787690934985686299955190096788493182148151502043", "id": "MD_1296023299053842441629795"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139351896127365708970381 | 11393518961273657089703816297144720107224258533705660677258979728934645363504082913054342689630045826480791142100723505910747092940666734230252386238215409 | 2025-04-16T22:03:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.970436 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7043884519477163765762811 | 7043884519477163765762811931414187838075115824603114940051896913818302157321388738696199497964189896812590490431235464426503996827002995383133976691026594 | 7158740769426396903587906968975121544882502716578894041828337763909302747250341316609067294932790736773611215782151299683719594373921927629732272219261797 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4201159923,
-0.7299059639,
0.8698405541
],
[
0.8742388598,
0.2416463199,
-0.1906420897
],
[
1.6247836209,
1.539772567,
-0.2617639278
],
[
1.1907111196,
2.7603035485,
0.1525459041
],
[
2.1326548203,
3.717603995,
-0.0567816349
],
[
... | [
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_0048"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4991/MD_1341703886540078145674991.json | null | {"dipole-moment": 1.6491, "electronic-spatial-extent": 1316.7879, "enthalpy": -422.571112, "heat-capacity": 33.515, "homo-energy": -0.21952, "homo-lumo-gap": 0.23970999999999998, "internal-energy-298K": -422.572056, "lumo-energy": 0.02019, "polarizability": 77.46, "zpve": 0.156868, "hash": "1341703886540078145674991058741180462881245580581770988437071865044049169257673057351334674644247456904337760093060855986242720341060750862087821544112560", "id": "MD_1341703886540078145674991"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139577986990874062592207 | 11395779869908740625922077164563661067281094794632497594915954361644773361969842785894321791641020950441047924184508649043905663701324465515794674576095826 | 2025-04-16T16:54:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.439768 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5558467304356331660110294 | 5558467304356331660110294115354771231219286111648058481025940309973534627397659609939134066527090692142771513476059468559991093224542516476878631057265363 | 4419708429756329322086437433065361339766638878573930352696815911240320321589661191499807035913554661232942162501486707908875981409638414809973226376155360 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4056388171,
0.2247386079,
-0.1517635844
],
[
0.0009060597,
0.3279259419,
0.0067361079
],
[
-0.3903157837,
0.6534111075,
1.3140874873
],
[
0.007608312,
1.9531711345,
1.6868672135
],
[
-1.0347538423,
2.8524191066,
1.3091079086
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5855"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1833/MD_4096172955767028596851833.json | null | {"dipole-moment": 0.5565, "electronic-spatial-extent": 1275.5209, "enthalpy": -422.514886, "heat-capacity": 33.603, "homo-energy": -0.25861, "homo-lumo-gap": 0.31093, "internal-energy-298K": -422.515831, "lumo-energy": 0.05232, "polarizability": 77.97, "zpve": 0.156063, "hash": "4096172955767028596851833282028054418020291800084848028288500625171762319305218687722121235179395107917640492284970910796134188878877210418081555039209023", "id": "MD_4096172955767028596851833"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139461626955439148821474 | 11394616269554391488214741009779360942719700915879196335015471077703466914802390766540107365950982309824387460910801524544970216756177613304359477754534868 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.565648 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4546862850735281846061169 | 4546862850735281846061169840034576423079907940837003074348158855226845603304929839776898261942961408340081474563905404690621428937491780642501079358506200 | 3424918713163784198938301047589241452804583367296392524343024038561144695919576893277596484153726743401561489613861911656530050090964897879718033463002627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2046970569,
0.0615587043,
0.0230614176
],
[
1.2869218297,
-0.1788629729,
0.1112841873
],
[
1.8502738757,
-0.9986527846,
-0.9624084637
],
[
2.6252061943,
-1.7417686529,
-0.0066944491
],
[
4.0434101331,
-2.0550392126,
-0.3547277054
],
... | [
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_3806"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0253/MD_4302504445519533646220253.json | null | {"dipole-moment": 3.5545, "electronic-spatial-extent": 1196.3453, "enthalpy": -422.520495, "heat-capacity": 33.809, "homo-energy": -0.23015, "homo-lumo-gap": 0.2102, "internal-energy-298K": -422.521439, "lumo-energy": -0.01995, "polarizability": 77.87, "zpve": 0.154529, "hash": "4302504445519533646220253882225999006310119096747407056823458676205852587036285014589363382289436738987306306323724100113581069028319392696901196834418012", "id": "MD_4302504445519533646220253"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140293702757451154953765 | 11402937027574511549537653872199456380346717837006970457554190919505542808359630404118625596939116664019525749685581340419787379813034320495722814524739596 | 2025-04-16T17:45:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.09042 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3643197019674551653706536 | 3643197019674551653706536681016092795902559424204452249601970442885280601103895718145357640194043267889658660363190566294641423788234682104475359948244518 | 4483942011140705983032280380839376173181580105544560567750750301811963862968328089165132571105808597698968261314527205656716524820939998355487226359727659 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3541758619,
0.7046474616,
-0.2358264894
],
[
-0.0362251908,
0.2336836172,
0.0633720567
],
[
-1.1108086064,
1.0157365708,
0.1968377788
],
[
-2.452129067,
0.394715181,
0.5259688143
],
[
-2.2674991244,
-1.1173478039,
0.6866026298
],
[
... | [
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_3066"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8631/MD_1047443301809201751948631.json | null | {"dipole-moment": 1.2658, "electronic-spatial-extent": 1095.915, "enthalpy": -422.542719, "heat-capacity": 31.583, "homo-energy": -0.23016, "homo-lumo-gap": 0.239, "internal-energy-298K": -422.543663, "lumo-energy": 0.00884, "polarizability": 76.42, "zpve": 0.157646, "hash": "10474433018092017519486312224091549245210148836077860862388444104858584261956917836830429797984083283657764379335418591021732895115583405221543830516919907", "id": "MD_1047443301809201751948631"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139435878041280552277914 | 11394358780412805522779143821727189997075777612096840617656876278436671464258927191684730934018922691545550418460915237604338358156015219457274454201706471 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.227837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264224732613973337268842 | 12642247326139733372688426348261504280534190949581449444839057522343290471331043298297293207290083511006643419232566956912629756602581858905159499369172944 | 3190080121016175264534193638356595153496589706646450315595664832482642302322687738466562537613191062114762586829312565901670712249108734753792890705787339 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7160108179,
0.3944683993,
0.4901532764
],
[
0.2971416838,
0.2083920245,
0.2170769382
],
[
-0.8763273701,
0.0810638043,
-0.0304102057
],
[
-2.3067347101,
-0.0817399564,
-0.2720833016
],
[
-3.0491747267,
-0.5959418711,
0.9776404871
],
... | [
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_1037"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8683/MD_1595557861428933388478683.json | null | {"dipole-moment": 2.6774, "electronic-spatial-extent": 1559.7378, "enthalpy": -422.538797, "heat-capacity": 37.524, "homo-energy": -0.23306, "homo-lumo-gap": 0.21055, "internal-energy-298K": -422.539741, "lumo-energy": -0.02251, "polarizability": 81.07, "zpve": 0.153018, "hash": "1595557861428933388478683979593635779575465916990034725864265575290185764541619962685519197147074734963524145325999421498019085056171384587634956141431786", "id": "MD_1595557861428933388478683"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5927121116520477213330314 | 5927121116520477213330314636120117015969529855465752940422204336543435017094563240748099791874198571086077378684486927520585924937914990825389775762640024 | 2025-04-16T17:06:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.268872 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4112792738378433740400574 | 4112792738378433740400574731576723563271519633276104691010229661001369003775959244236609692027301026578465832539758747720417541418652594945384320303542247 | 8984637919316462602958595255014815090177836675728887358632067789988366784636750824419363863930268065364191647313795812943913454215401098009528210470260464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3440771849,
0.2868980997,
1.027781736
],
[
0.2477732174,
0.750737367,
-0.3160698358
],
[
-0.9999763489,
0.2540882984,
-0.9685314726
],
[
-1.9996743094,
0.9274282404,
-1.555488267
],
[
-3.1356385867,
-0.0532150587,
-1.7955261744
],
[... | [
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_5363"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7630/MD_7541525708138866474727630.json | null | {"dipole-moment": 2.6353, "electronic-spatial-extent": 1070.5974, "enthalpy": -422.549188, "heat-capacity": 30.166, "homo-energy": -0.24215, "homo-lumo-gap": 0.24335, "internal-energy-298K": -422.550132, "lumo-energy": 0.0012, "polarizability": 76.02, "zpve": 0.159151, "hash": "7541525708138866474727630802186774175053797723234076671274715910461548260552398356551803572201298898504884189193393042141581213052477472392184150427232420", "id": "MD_7541525708138866474727630"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5939425635915159282183632 | 5939425635915159282183632657986991617789976244829931868308928391190913483094027724465164326964704401273155862840217798379088119882089799377923535217080867 | 2025-04-16T16:29:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.845308 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9331658203767032011729981 | 933165820376703201172998193083466383888536241693295897911894968733457172694049319241159332220880850627847034339808320018535420258787688559271011550129563 | 3450631779978813784722127955443220381669723504043721282645133047789953440863470799257580112015463601036423967248872041255308623023157166355138660937371542 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.5417322125,
-0.407594963,
1.1700264403
],
[
-3.2958807767,
-1.2699846166,
0.8990830823
],
[
-3.1420852335,
-2.3821089178,
1.9647385964
],
[
-2.0307625437,
-3.216278256,
1.732395209
],
[
-2.0733199508,
-0.4693254669,
0.8559810631
],
... | [
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_4753"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9009/MD_1789200651873133559909009.json | null | {"dipole-moment": 2.6166, "electronic-spatial-extent": 1754.2051, "enthalpy": -422.489024, "heat-capacity": 35.558, "homo-energy": -0.25123, "homo-lumo-gap": 0.26842, "internal-energy-298K": -422.489969, "lumo-energy": 0.01719, "polarizability": 82.7, "zpve": 0.154695, "hash": "1789200651873133559909009986303097938443472923706869303800484530233556768353570891995252800210743278735955708029742242685376816084413683672054523262465831", "id": "MD_1789200651873133559909009"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5936782757536733965884641 | 593678275753673396588464186474836267912649354811587014353045764794562380271709584034426041561168846478617285163961325342296323039984243344734271029100435 | 2025-04-16T21:27:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.434906 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7581238288845565131705270 | 7581238288845565131705270932047697456159800293566527032180672645750338940040333853128305012972564967362100235418368661288309325410765086142633132254656024 | 11094679303455538387717640501429248977542153106137272974113306251239960310230276097659794402451904907651245738862317923575540202697709499057846902853286573 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4446190431,
-0.1489105369,
0.5644195542
],
[
3.3693401248,
-0.564469222,
-0.9055749025
],
[
3.4578384901,
0.6739011517,
-1.887803911
],
[
4.8568957128,
0.1928064879,
-2.2922428605
],
[
4.7154178692,
-1.1212953047,
-2.8462940923
],
[... | [
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_1666"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5421/MD_1005752049395793584635421.json | null | {"dipole-moment": 2.9385, "electronic-spatial-extent": 1038.8154, "enthalpy": -422.479991, "heat-capacity": 31.897, "homo-energy": -0.24318, "homo-lumo-gap": 0.32608000000000004, "internal-energy-298K": -422.480935, "lumo-energy": 0.0829, "polarizability": 74.07, "zpve": 0.15546, "hash": "10057520493957935846354215521989590193248038410739233757781412433003615261484070858010104066040409078888358664680400388872397588658456619206085460850190020", "id": "MD_1005752049395793584635421"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5936217706540285891307848 | 593621770654028589130784848814203688087667303946069447447053270474500369923161352058184372932125639628117561421701428458651184381064116546745804429765779 | 2025-04-16T15:44:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.479987 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5450446388698400383852487 | 5450446388698400383852487602778618366011651467462297265450572002688444120514394994528611514681926485897564193691889184440167228528807960566877491174592900 | 11501764218075240971686863666615747943815708046718383999910200828815016940486252408211465370983416308558253796995665880195683113855356635707863246122844344 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3873818824,
-4.0319273472,
-1.7813580884
],
[
-0.7140693659,
-3.0801745096,
-1.3473574623
],
[
-0.1541680963,
-2.0997267416,
-0.4959644923
],
[
-1.1002184876,
-1.161680111,
-0.0350923819
],
[
-0.3680687645,
-0.1743814731,
0.8626147172
... | [
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_6093"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8113/MD_1232233812533534768908113.json | null | {"dipole-moment": 1.8301, "electronic-spatial-extent": 2098.4518, "enthalpy": -422.51202, "heat-capacity": 36.558, "homo-energy": -0.25572, "homo-lumo-gap": 0.19726, "internal-energy-298K": -422.512965, "lumo-energy": -0.05846, "polarizability": 80.99, "zpve": 0.152618, "hash": "12322338125335347689081135928788461052090492009347462009380622539364628640303551474822513031016893917257574441960415923642887037307083508958421403161988976", "id": "MD_1232233812533534768908113"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5942510479161011581356329 | 594251047916101158135632936973891737938567137132311293402841190967394480120813417695067479785931916600788940343241936688720744436803501014471704671465597 | 2025-04-16T16:04:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.90443 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9655494569823515495121802 | 965549456982351549512180281598686987571797275399313611444029231728042102480053523851208370946175559074033584876185792525741871173620846748431046577269117 | 2933225617554645560267284221259988895870066367917751919383572655205489806191488080562206810461200813370680633221136770775973087029240492672429904032316989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7499215781,
0.2191991888,
-1.4738367717
],
[
1.739858777,
0.5278764228,
-0.3754051085
],
[
2.1955130718,
1.6529363902,
0.6264511047
],
[
2.1211961509,
0.6296775619,
1.7617653489
],
[
0.8007502465,
0.1145614909,
1.7979851752
],
[
... | [
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_4145"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1325/MD_8870302131227860025161325.json | null | {"dipole-moment": 2.1406, "electronic-spatial-extent": 1153.3103, "enthalpy": -422.532481, "heat-capacity": 33.789, "homo-energy": -0.24693, "homo-lumo-gap": 0.21901, "internal-energy-298K": -422.533425, "lumo-energy": -0.02792, "polarizability": 76.62, "zpve": 0.154411, "hash": "8870302131227860025161325652275115677812394342770004598561924577859787708343218871349189255206276208458439099399706529556652778228217006885537400741585917", "id": "MD_8870302131227860025161325"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5953030566910594946812681 | 5953030566910594946812681789018912948312882990961835074028023873132151130383279456415328403551869302716972036120196857721488978957380869665932286921875724 | 2025-04-16T17:47:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.906516 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7310846541626317136906515 | 7310846541626317136906515563960076640802880909264682417435009463766082881509575055734043370685929467885582825805258023636323118823292997243082091277614349 | 1700287705267443527897335836644772396242038077248924343011926595057111580762495062890276478998535124958881530280932065350193359990685516469820201794855377 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4933592964,
0.7056594797,
0.5870469501
],
[
-0.638609365,
-0.0247455699,
1.021175603
],
[
-1.8050453642,
0.0106509479,
-0.0083416997
],
[
-2.7847377974,
1.0576838899,
0.590636434
],
[
-3.9939895347,
0.4096554761,
1.2817480583
],
[
... | [
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_4176"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0428/MD_3554491954899233695870428.json | null | {"dipole-moment": 1.8115, "electronic-spatial-extent": 994.0781, "enthalpy": -422.574335, "heat-capacity": 29.514, "homo-energy": -0.24327, "homo-lumo-gap": 0.25586, "internal-energy-298K": -422.575279, "lumo-energy": 0.01259, "polarizability": 74.64, "zpve": 0.16007, "hash": "3554491954899233695870428245790418566429337111257876689051707428351620295423587903451747512698641177737036670739470435579840149372304448616394131207697304", "id": "MD_3554491954899233695870428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5951793350653801239198487 | 5951793350653801239198487751459979925065831029054413463911611228693650238578878936825488602155096640904332958030336573306206778406269840101175159361091750 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.060115 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7855771372237016433043483 | 7855771372237016433043483289131282811623739605685493408097795252313904587067602115528415085754504275351612748605794565917271054375117817659908474705195033 | 7502751605273747414039202896784278940452810586496740217484051468488033585502886655594222463124706922632030600042201629014229649600567450950601037608836708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6490257493,
0.6647113624,
0.066691697
],
[
-0.6407168302,
0.6908818175,
0.6250475805
],
[
-1.1368356136,
2.0782663361,
1.0787030473
],
[
-2.1715680483,
1.3265414136,
1.9692929517
],
[
-2.7196198689,
2.0684426702,
3.1803145939
],
[
... | [
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_2937"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7459/MD_1182491182603263104717459.json | null | {"dipole-moment": 1.6054, "electronic-spatial-extent": 1065.7925, "enthalpy": -422.506414, "heat-capacity": 29.121, "homo-energy": -0.24337, "homo-lumo-gap": 0.3214, "internal-energy-298K": -422.507358, "lumo-energy": 0.07803, "polarizability": 74.95, "zpve": 0.159349, "hash": "11824911826032631047174596498999650228949516136402508853093500410700711545019911333058113822200892324963685354732107213078413998068291633588853442414659022", "id": "MD_1182491182603263104717459"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5958989189993857783184183 | 5958989189993857783184183427933337565332309452121260127625824458813762804805968270413938147554245607173634098795402350503011223643224813397404382996694417 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.374126 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1030802490499465961254581 | 1030802490499465961254581494109910347573194483760944414621467832810555608941600806907702944742937561487276664469686498898170834537745833528764613092104866 | 10688145561064894501342391866662419592201973748284829746214442133952777482612182691953514540902296585777999416811432645440300479171934211329790879793837874 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5495872091,
-2.4267691831,
1.0931212346
],
[
-0.2489964463,
-1.2561611281,
1.0215157188
],
[
-0.607815188,
-0.2832378709,
2.1460428587
],
[
0.4940972264,
0.706098866,
2.560716731
],
[
0.8244935653,
1.7016126175,
1.6087649457
],
[
... | [
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_0744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4822/MD_1295838793758018107514822.json | null | {"dipole-moment": 1.9487, "electronic-spatial-extent": 1019.6003, "enthalpy": -422.554017, "heat-capacity": 29.708, "homo-energy": -0.23623, "homo-lumo-gap": 0.22189, "internal-energy-298K": -422.554961, "lumo-energy": -0.01434, "polarizability": 74.65, "zpve": 0.159073, "hash": "12958387937580181075148227146852624476643964298825706151107256518312998384846647247678646810525070233322280023846686507928795715255016578023273866755666540", "id": "MD_1295838793758018107514822"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140328770222167428320438 | 11403287702221674283204380413752572733999915154695522719032273104119321206334786271262429568253677503178176629523348589167247840135363249646397138223852956 | 2025-04-16T19:06:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.358796 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1330526589404417495651127 | 13305265894044174956511274733799868199121439160365135496057117664152751639987631119004819485590065704193592336049648883136997242343012051613419839501079201 | 13185310295843856016697207444377353805289148993081966781372474835010347062530611692734601420998089207116628898694238166737529325798045193732662532802230464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2606558789,
-0.4009172667,
0.6914681884
],
[
-0.0982905074,
-0.1437917507,
0.9564925395
],
[
-0.560868004,
1.0466204159,
0.3664018277
],
[
-2.0258148418,
1.20382145,
0.7256873811
],
[
-2.5630957909,
2.4348868136,
0.2032574279
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_6055"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4303/MD_1235187525681686633954303.json | null | {"dipole-moment": 1.2934, "electronic-spatial-extent": 1477.8655, "enthalpy": -422.473231, "heat-capacity": 34.457, "homo-energy": -0.25455, "homo-lumo-gap": 0.2972, "internal-energy-298K": -422.474175, "lumo-energy": 0.04265, "polarizability": 78.66, "zpve": 0.154405, "hash": "1235187525681686633954303799602591824110528623194485820039485350885045852405893330009537861995111620723233184008267001321855515890296902533070516346245884", "id": "MD_1235187525681686633954303"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140311159730466220355810 | 11403111597304662203558103668487193855593689824854378238892114216617060064615069316614047256677659451919032045315239251192400099617329718011836890793889248 | 2025-04-16T17:19:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.28626 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4225109628746569523778289 | 4225109628746569523778289495090361074872206943171434037456929182282795395678093538024770972136502720362164061453321225247895505415935335918013741162508830 | 8246871483577761490211932216937038182685733313472130661778317101725106844039204129817414798060849102314967568733154711406893929252638756170498574515286626 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2022082578,
0.1601630511,
-0.1549325199
],
[
-0.8458585909,
0.478991253,
0.75314252
],
[
-2.1677292309,
0.1956734738,
0.0137377502
],
[
-2.5322802394,
1.5164982221,
-0.6608483892
],
[
-3.0265392227,
2.6300890215,
0.240366368
],
[
... | [
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_4084"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0646/MD_1216488730003479638860646.json | null | {"dipole-moment": 1.8036, "electronic-spatial-extent": 957.2408, "enthalpy": -422.551674, "heat-capacity": 28.909, "homo-energy": -0.23089, "homo-lumo-gap": 0.30786, "internal-energy-298K": -422.552618, "lumo-energy": 0.07697, "polarizability": 72.9, "zpve": 0.159849, "hash": "12164887300034796388606463828363389148213652292093431292815996478107666492391599154721545611067649401128349251992756845725293558050981882959183175281822327", "id": "MD_1216488730003479638860646"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1139897301078404651520273 | 1139897301078404651520273118092465978028162608073702020863014628311897977591771706153815727759716434828033169779096649425814348040573038687366750707537452 | 2025-04-16T18:55:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.720707 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2575120242820785025998741 | 2575120242820785025998741358298609280563874778389412599237625607837942167515323485744173201252511887711784538031448868966201715246712581767308114467656869 | 9131934176820313884373401371704723005497356469304110438205928679731053650415772093604801393163096970521284791140733821391222031608140539684299485107076497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.6235684682,
-0.3904899932,
1.675133353
],
[
3.3441823378,
-0.2456469215,
0.9081640565
],
[
2.1654033266,
-1.2129366919,
0.7989783911
],
[
1.4147500856,
-0.0680442043,
0.0624797465
],
[
-0.069765386,
0.0065434098,
-0.1025781665
],
[
... | [
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_2106"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1271/MD_1174138139924590315171271.json | null | {"dipole-moment": 2.6209, "electronic-spatial-extent": 1056.2084, "enthalpy": -422.490748, "heat-capacity": 34.087, "homo-energy": -0.22462, "homo-lumo-gap": 0.28554999999999997, "internal-energy-298K": -422.491692, "lumo-energy": 0.06093, "polarizability": 75.64, "zpve": 0.154697, "hash": "11741381399245903151712713745173894099462575601694447406867191219804987850077629968558878570988950724597794201105661114623382974212701281749306203310737828", "id": "MD_1174138139924590315171271"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140532802584530965371053 | 11405328025845309653710535410250588087504750819529870082571372400545675118515565821093058271489719449232135256409809022916803732520095951431603542118513922 | 2025-04-16T18:32:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.510735 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064288872649099486259494 | 10642888726490994862594940572405904266252665761399630927721762498282054738383378655204675789158843642118063388287730125985599171761445015025735090306159480 | 5999376867578628896264615945746143173788652813068763372832509451670747201301848861171985335397659348287377694093555144071333114974219923787672962902774750 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4041938995,
0.7418492227,
0.077944839
],
[
0.0386289755,
0.3827420568,
0.2240537004
],
[
-0.8423309217,
1.0369384416,
-0.816085625
],
[
-0.5943662037,
0.9074947515,
-2.3600121922
],
[
-1.5085017071,
2.1765602789,
-2.4029854632
],
[
... | [
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_5033"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5219/MD_1078804233502596333265219.json | null | {"dipole-moment": 1.8146, "electronic-spatial-extent": 1038.6958, "enthalpy": -422.521342, "heat-capacity": 32.284, "homo-energy": -0.23609, "homo-lumo-gap": 0.24364, "internal-energy-298K": -422.522286, "lumo-energy": 0.00755, "polarizability": 75.31, "zpve": 0.157659, "hash": "10788042335025963332652194803302603991589526243433483167788059733804315029712937218697641691424645426998725418847858252471890798643287585861323183426686434", "id": "MD_1078804233502596333265219"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1140063179841252186110616 | 11400631798412521861106169618173204357997361030305918607320459074306949125626145157577676233582726671779375786534477498223627912589818377142398330951211406 | 2025-04-16T18:59:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.80363 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1240376194884342285555710 | 12403761948843422855557104293286618113032920846215619084593549690523769794389631406628249098293170580748873247747307506834555836337056115352918453609299835 | 6985190785675778880391558373825352039474009327703949410729533913884600247737734675699644452861044110449905788413903641828411100154633626107095336341910589 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0322173662,
0.0992961094,
0.8086808186
],
[
-0.04583264,
0.057004336,
0.2777214123
],
[
-0.7975209104,
1.2436634376,
-0.339499248
],
[
-2.2223796477,
0.7206499622,
-0.5719470871
],
[
-2.0228348998,
-0.7763134773,
-0.8636995389
],
[
... | [
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_0703"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9915/MD_7515819868247564954339915.json | null | {"dipole-moment": 3.7589, "electronic-spatial-extent": 1177.5009, "enthalpy": -422.567302, "heat-capacity": 30.925, "homo-energy": -0.23487, "homo-lumo-gap": 0.22036999999999998, "internal-energy-298K": -422.568246, "lumo-energy": -0.0145, "polarizability": 74.97, "zpve": 0.156963, "hash": "7515819868247564954339915169954128495782201194746573459916147447722469842763223003543503581437670070649541858558953839438039118474908748553154588979262430", "id": "MD_7515819868247564954339915"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5965207102829882709902132 | 5965207102829882709902132412221820872772716479164634012148806146443459016348713995549801442312144869393436969936807405493558534124176336910118275819629815 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.330206 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6773958300736274222446126 | 6773958300736274222446126398284038538381924560563814079089522024711403605425856099621616036389929584983326381219150840430102426778773619176516834775636933 | 10057996548638409723619975477409025056827855327144550915953138847632348657259667389606684688321978751309572329408933053959778636264029815070844409411217005 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.68027891,
1.5494145513,
-1.4335203146
],
[
-2.7984839294,
0.5455716465,
-0.7708012083
],
[
-3.0111674758,
-0.7408373203,
-0.5007476641
],
[
-1.8177904664,
-1.2521084309,
0.2901824288
],
[
-2.0029568284,
-0.9881239608,
1.7965758913
],... | [
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_2550"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7945/MD_1316286225767365105437945.json | null | {"dipole-moment": 1.1082, "electronic-spatial-extent": 987.9364, "enthalpy": -422.552452, "heat-capacity": 29.781, "homo-energy": -0.22641, "homo-lumo-gap": 0.24234, "internal-energy-298K": -422.553397, "lumo-energy": 0.01593, "polarizability": 75.7, "zpve": 0.15884, "hash": "13162862257673651054379455818834051478445451917259626926983092188481651033861539983598237927671596098702053185983057692763288805146655955811473080096381888", "id": "MD_1316286225767365105437945"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5966201267899373927506293 | 5966201267899373927506293562600301586172029633834024617602077603870357553912846456871203064568279899154125020869809036922977418375776861923812247909675982 | 2025-04-16T16:08:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.862597 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2833943107602849702817919 | 2833943107602849702817919287143885779864688349727006983175428773749983378921928171126997979376056903854381336504278149705887441693638143268015182090271429 | 7740799415107096326432022211947355808624431714073497322339818994717667181551627506104855406720340407011532442440573773543922613570163000711372565977173805 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9505596016,
0.0160836169,
1.2457920254
],
[
-2.051913921,
0.0321461012,
0.0273671511
],
[
-1.0121249904,
-1.1360101062,
-0.100301174
],
[
0.0963256656,
-0.0833599617,
-0.2398737396
],
[
1.278865381,
-0.1378055123,
-0.4205997325
],
... | [
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_1759"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1811/MD_4182377649505288252171811.json | null | {"dipole-moment": 1.862, "electronic-spatial-extent": 1050.7991, "enthalpy": -422.569972, "heat-capacity": 31.769, "homo-energy": -0.23731, "homo-lumo-gap": 0.21079, "internal-energy-298K": -422.570916, "lumo-energy": -0.02652, "polarizability": 74.76, "zpve": 0.156388, "hash": "4182377649505288252171811339978085785842253052513134576146367370877520835667747875157888425782138459970963110101412222574030635763199444430908464319692859", "id": "MD_4182377649505288252171811"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5968710381607777299402094 | 5968710381607777299402094307089385697248788101294676434464246705371561289751290974605318488638787454552242534350125377589283817663160254854723966451835070 | 2025-04-16T20:03:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.400257 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5259614911539598751693089 | 5259614911539598751693089226854419982123021541293465820261046253489690938570889137130196469612111498408122439215679636271021855341612577110909073779467506 | 6874947045864987317172403371871834263527860121354783096836473619123949129435606789405573799716036619859445850040731373039575619734294130899228611318783429 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2685532525,
-0.889044916,
1.5005531269
],
[
0.8660623404,
-0.3153213899,
0.1421024006
],
[
1.8526021109,
-0.6537670066,
-0.9913554238
],
[
1.5381410757,
0.1460959666,
-2.2982415244
],
[
2.4289306582,
1.2450606628,
-2.2393728144
],
[... | [
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_4937"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1140/MD_1130624024033402198691140.json | null | {"dipole-moment": 0.9815, "electronic-spatial-extent": 1158.1955, "enthalpy": -422.51365, "heat-capacity": 34.085, "homo-energy": -0.25972, "homo-lumo-gap": 0.29121, "internal-energy-298K": -422.514594, "lumo-energy": 0.03149, "polarizability": 76.9, "zpve": 0.155429, "hash": "11306240240334021986911406008736165834631885589003851474986066991594900011482168806984183700786958350415836677066138899426189206009029727362308108435935028", "id": "MD_1130624024033402198691140"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5968440063090536533841309 | 5968440063090536533841309369266339573672597450988246834888066907009324622397401083448455699344527828906023718115857189417000733108594807527480154882599523 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.753479 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7765520245345210504858389 | 7765520245345210504858389297279432129701287022439607341678863489831304199802907672432667689014992769594322215903721708422769406064213234872392391911983468 | 1906856322563592612521174548586633174224851677288385783247223558270711434350307870122902409779896207332571619412767011950832860524481217860924682451021652 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0190271919,
-2.9704190969,
0.930626498
],
[
-3.0116077808,
-1.6795320873,
1.4688313824
],
[
-1.8918744034,
-1.2535811985,
2.3919125562
],
[
-1.9571281378,
-0.7561750592,
0.9575348524
],
[
-2.2375445719,
0.717266595,
0.6537288701
],
... | [
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_3731"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0525/MD_8744391034308877371900525.json | null | {"dipole-moment": 3.8645, "electronic-spatial-extent": 1251.771, "enthalpy": -422.565086, "heat-capacity": 32.818, "homo-energy": -0.2332, "homo-lumo-gap": 0.22136, "internal-energy-298K": -422.56603, "lumo-energy": -0.01184, "polarizability": 75.64, "zpve": 0.156299, "hash": "8744391034308877371900525218967049111511001609768131651094683641249940393041947776786576536867908003106372266089842623934117312909959158068369445381316699", "id": "MD_8744391034308877371900525"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142897320823326468595021 | 1142897320823326468595021991288751103442789284371597799465285941848772892817489337366172534837648429711311112668704698691479983730227473736846282199026634 | 2025-04-16T20:10:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.210784 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4938968629096295547989642 | 4938968629096295547989642741963838210672483090280071901232147322344394804591073402916463714323959879888422671025877759261932846543411940228036609430395792 | 9205196427106506827206143145862986052688015971253594024130276303816559512864688935728687039898778398051518508504591599374296250887780342812738111814177385 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3245443471,
-0.6134201432,
-2.2489043483
],
[
-1.5261034316,
-0.631069015,
-0.8784524075
],
[
-0.703380693,
-1.4750192107,
0.1552953991
],
[
-1.8910696684,
-1.0450362727,
1.0544810759
],
[
-1.7220489888,
0.3830851604,
1.1613697601
],... | [
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_1839"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0628/MD_1327828485420676645600628.json | null | {"dipole-moment": 2.2999, "electronic-spatial-extent": 977.2123, "enthalpy": -422.511085, "heat-capacity": 31.301, "homo-energy": -0.23661, "homo-lumo-gap": 0.29773, "internal-energy-298K": -422.512029, "lumo-energy": 0.06112, "polarizability": 75.07, "zpve": 0.157502, "hash": "13278284854206766456006286150987396994855803406391775645727931731278453362706842850844180518119962286559790544429988189441556836626401465510153457477294636", "id": "MD_1327828485420676645600628"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1143132876839548103744990 | 11431328768395481037449909810692034402024861549824585593699222033445630271722619038792995588045707191665655273404114749908485210232428456419975162764841654 | 2025-04-16T17:55:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.677813 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2766155459804773232854448 | 2766155459804773232854448042814402182496818257055750488770477906391475924231267499822342815446129138438424805205183900737169533696381441702892956741382772 | 3822615719416423194895149852283971971447578872164466605895295260630430075401895051449718155548959221157831922333623300278369183956225971349902289126314353 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2358974406,
-1.1028221039,
1.3352700042
],
[
-0.8258427407,
-0.4170165669,
0.6938700984
],
[
-1.5571798417,
-1.4496814859,
-0.1554557069
],
[
-2.6681223755,
-1.2899002168,
-0.5877008201
],
[
-0.3435249195,
0.6992117661,
-0.208308706
]... | [
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_1335"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9357/MD_1168147136440779488219357.json | null | {"dipole-moment": 2.9994, "electronic-spatial-extent": 1189.9407, "enthalpy": -422.524018, "heat-capacity": 33.292, "homo-energy": -0.24156, "homo-lumo-gap": 0.21721, "internal-energy-298K": -422.524962, "lumo-energy": -0.02435, "polarizability": 76.08, "zpve": 0.155203, "hash": "11681471364407794882193578000192961274221489093679374581598885242096173903573094612142293390956844615542858368311903633894195705163646581845659287056965191", "id": "MD_1168147136440779488219357"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1143311766235263155205117 | 11433117662352631552051173487672192480936534450590754243190468471880430468516638616543075467037105655719180910029434539489644059398298074413188084898619150 | 2025-04-16T19:49:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.534926 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8139174573407861936044168 | 8139174573407861936044168362799830194205301254229900389203327431140706472249869414014331357669726304842406506531747668530254932425127778112466745970769995 | 5114530196855626484101783209494521144225245292525110210984867672991301432338443603996723876768424121472171040708510044896213333513079989586737917873777590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.709696755,
0.7537256387,
0.1758775027
],
[
0.9396511892,
-0.746984604,
0.3147598473
],
[
1.5839136421,
-1.3837212646,
-0.9234481359
],
[
2.2434406784,
-2.6895166885,
-0.5364479636
],
[
1.8041038324,
-3.3596368978,
0.6288539759
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_2916"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6850/MD_5514909562947309604126850.json | null | {"dipole-moment": 2.3438, "electronic-spatial-extent": 979.6168, "enthalpy": -422.523035, "heat-capacity": 31.295, "homo-energy": -0.22895, "homo-lumo-gap": 0.2909, "internal-energy-298K": -422.523979, "lumo-energy": 0.06195, "polarizability": 73.53, "zpve": 0.157413, "hash": "5514909562947309604126850081634911245232205089713937376271519376886427226940516106939775441081281220533842505539747733713246897518471951217891498918901907", "id": "MD_5514909562947309604126850"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142150945532336741593518 | 11421509455323367415935185783471118552575281436941401384433865026289047436848502019348159446286074127366032531036314593341053975808981139979495284837491222 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.533185 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4662745901368835160872767 | 4662745901368835160872767734910155593258656968252728228168559186099479978932032588232625252605936992759334885922415123402777471125985271418515252570968844 | 11839456609308280835919206730434656024517190069911293371740849982086391309123185703213099091204683388574211365444723376827867884196043870440927002180190208 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2723322055,
3.2987462392,
-1.836721642
],
[
1.6164158639,
2.1020273279,
-1.1714799794
],
[
1.7882248149,
2.2131783924,
0.2313633684
],
[
1.2163335312,
1.1520290204,
0.9509357468
],
[
1.4296473151,
1.319467344,
2.4559367928
],
[
... | [
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_6072"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1780/MD_1295937648480173246501780.json | null | {"dipole-moment": 3.3311, "electronic-spatial-extent": 1826.4376, "enthalpy": -422.513321, "heat-capacity": 36.988, "homo-energy": -0.24792, "homo-lumo-gap": 0.23037, "internal-energy-298K": -422.514265, "lumo-energy": -0.01755, "polarizability": 79.77, "zpve": 0.151939, "hash": "12959376484801732465017806301651119241358232645859786410026070568635321938125295396485217057977786675817538024167777204022753232857522208395062589892072121", "id": "MD_1295937648480173246501780"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142471902981249476446779 | 11424719029812494764467790163204664367995271679519073161388434604827693237192970874783969408974034023026153924120953499957250998146034857706629334589460012 | 2025-04-16T17:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.586374 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6032168708958342918391518 | 6032168708958342918391518445154042748516437840462774843721958644570524606498340390552788583489923764558000638101960449147865521713323111213453469531817078 | 2246557652716970188641596778067845298247134438409568861220710295035377786590843740368387484905164373231068722481976232523968280013333227679340244206080541 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1396562054,
-0.041492171,
-0.3272619146
],
[
1.5738526218,
-0.2082138757,
0.1488482238
],
[
2.2097720777,
-1.54245108,
-0.3186341112
],
[
3.4156881526,
-1.8828512827,
0.5804423033
],
[
2.8851157729,
-1.9442485366,
1.9120338279
],
[
... | [
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_4117"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8026/MD_5622005639248268680008026.json | null | {"dipole-moment": 2.1734, "electronic-spatial-extent": 993.0668, "enthalpy": -422.562484, "heat-capacity": 29.626, "homo-energy": -0.25087, "homo-lumo-gap": 0.25165, "internal-energy-298K": -422.563428, "lumo-energy": 0.00078, "polarizability": 74.37, "zpve": 0.159074, "hash": "5622005639248268680008026718918114751239573308962900613363507237947607591691940386067089466570023519309401701733466802794505832851683001086567072200556071", "id": "MD_5622005639248268680008026"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142577779667473806348992 | 11425777796674738063489920101627362103486061125708258573547637000319445034108578535040338886835231363602222731548131071087494257590677421409593262214548020 | 2025-04-16T16:31:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.976222 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1856540021929238557677973 | 1856540021929238557677973546425771726267599239368851643698378433014874095705808653044010052480315827978657917596800816041323121656900574892471186444565393 | 12979258533685938156358615153771380237045520874288927684562380200994543515013695530070049992867467242449566459949013584728372081388652228195431532764101696 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.376862214,
0.022298015,
-0.2511175416
],
[
-0.0070721198,
-0.0341045186,
0.004012489
],
[
-0.3728970693,
0.623504663,
1.198230015
],
[
-1.8751502314,
0.5058458307,
1.3483295231
],
[
-2.5176291263,
-0.8616422309,
1.7803817445
],
[
... | [
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_6020"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4428/MD_9221395798810308503764428.json | null | {"dipole-moment": 2.5012, "electronic-spatial-extent": 1358.5986, "enthalpy": -422.498958, "heat-capacity": 31.705, "homo-energy": -0.24253, "homo-lumo-gap": 0.25458, "internal-energy-298K": -422.499902, "lumo-energy": 0.01205, "polarizability": 77.21, "zpve": 0.156247, "hash": "9221395798810308503764428188631673365601552456285147004833567354940553903068452690274290026265666826819733285456851213052064993961406853268564467378290", "id": "MD_9221395798810308503764428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142546086085356720967013 | 11425460860853567209670133051235435079717543724615023476799860063830011063720837447145059547481335034350565396310630425077334640919914462640493167730972154 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.996994 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8071222341292949526681751 | 8071222341292949526681751144416355983874517069251908673779155388596471530957843630369878186617983377054576519484116962718731171019743606871280426628268456 | 9586282320980061903191080928532703809126683190105410360334251350531387060649726949349255330958138618935676049993542163109752525077167787653201389931773853 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1142110936,
3.9005249419,
-1.1547084806
],
[
-1.1692048353,
2.9682653494,
-0.9497323211
],
[
-2.5502880751,
3.6112645472,
-0.6664721614
],
[
-3.22573406,
2.7106742182,
0.3961615336
],
[
-2.0689071888,
1.9294507701,
0.9690051831
],
... | [
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_4537"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7215/MD_9638395451926007851417215.json | null | {"dipole-moment": 3.1647, "electronic-spatial-extent": 1392.2677, "enthalpy": -422.571242, "heat-capacity": 33.126, "homo-energy": -0.23721, "homo-lumo-gap": 0.21567, "internal-energy-298K": -422.572186, "lumo-energy": -0.02154, "polarizability": 79.09, "zpve": 0.156001, "hash": "9638395451926007851417215057026900655298915078540727417117625164489985685159565227491923678375404728637804292919505571397678401629870398982672158841217382", "id": "MD_9638395451926007851417215"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142679174155639509158078 | 11426791741556395091580782946719919856827480590006604188002434489182486384004141668797733135250191335897822079091892835741471005604111304154641827101485813 | 2025-04-16T16:09:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.820039 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1005429260453569743452070 | 10054292604535697434520702487693461409213191919359178511327133950358844773783668018658402493019589322656285990951833260146392116131696865830278216414315765 | 711022176011816772019104332871603911877316009582998784671435904958759935231614807702313967421089183727219191337657987495517445991402653182331561291939130 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.2774692808,
-0.6567370863,
0.9536396562
],
[
-2.9945333632,
-0.087715968,
0.9125994538
],
[
-2.5821027032,
0.7476338731,
2.1768124677
],
[
-1.4224597308,
1.6320098724,
1.6373057846
],
[
-1.321610918,
1.1877761137,
0.1344527857
],
[... | [
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_2265"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4323/MD_8866534762182950991364323.json | null | {"dipole-moment": 2.8076, "electronic-spatial-extent": 1009.4286, "enthalpy": -422.569875, "heat-capacity": 32.859, "homo-energy": -0.24386, "homo-lumo-gap": 0.25949, "internal-energy-298K": -422.570819, "lumo-energy": 0.01563, "polarizability": 74.45, "zpve": 0.157311, "hash": "8866534762182950991364323133861385632449532841172750121726484940865841868367725481945121476077001366885640958744501887182618178424087982916845014106240984", "id": "MD_8866534762182950991364323"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142647723459076229132817 | 11426477234590762291328171504918663658665108094073946481207157005550538726322456533983067468751335448399919127854972914565445444603297804296918386903332399 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.333445 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3548664210440773446408578 | 3548664210440773446408578861133266432357467280210370230502692385304785555898074149700109782645360095114316612522238115371525531894182533999573932219098714 | 1626944327848974894813299499020375576288892879211636016348228759193735710731281634194942965403336757674188044886289692020188590326799105397356349933422851 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3467827415,
-0.2385687544,
0.0446416026
],
[
0.1643155568,
-0.0180994478,
0.0781737504
],
[
-0.5358571811,
0.7324880961,
1.2105044066
],
[
-1.2105792669,
2.0265840375,
0.706879866
],
[
-2.0506522427,
1.8970238018,
-0.4194409258
],
[... | [
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_0886"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4960/MD_2575226337088571486534960.json | null | {"dipole-moment": 3.338, "electronic-spatial-extent": 1175.7997, "enthalpy": -422.548534, "heat-capacity": 31.499, "homo-energy": -0.24044, "homo-lumo-gap": 0.20831, "internal-energy-298K": -422.549478, "lumo-energy": -0.03213, "polarizability": 77.97, "zpve": 0.157437, "hash": "2575226337088571486534960207307768140205487349328160898989743430941908563557055525383407799515007026115596079112878627764479627451365096847106620940198297", "id": "MD_2575226337088571486534960"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142728414204180051648422 | 11427284142041800516484221079586161664980192568035908860498100392326658627368164789155565924479510876129960965374805845567159494240787611286464323703774653 | 2025-04-16T15:43:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.234196 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3010815470644165017049836 | 3010815470644165017049836017638205219345055497898804265903392211366151468645326130130386900616942631934870974594219398789293569980317044937185099098581514 | 2209263116089967010565308323243387217514476993583380720534753181414249563484911563810374470325503331851646667777712981390198024409783181876220417418416935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7001606651,
-1.3577179195,
3.0619724176
],
[
0.190652633,
-1.2729088292,
2.8034042617
],
[
-0.4044302481,
-2.5716852816,
2.8114694111
],
[
-0.1321987676,
-0.5330336831,
1.5442454425
],
[
-0.8405520897,
0.5892270971,
1.2555772717
],
... | [
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_0007"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4782/MD_1322331154318690456934782.json | null | {"dipole-moment": 1.6933, "electronic-spatial-extent": 1410.1485, "enthalpy": -422.58055, "heat-capacity": 34.524, "homo-energy": -0.21689, "homo-lumo-gap": 0.23456, "internal-energy-298K": -422.581494, "lumo-energy": 0.01767, "polarizability": 79.36, "zpve": 0.155825, "hash": "13223311543186904569347826767842485993657065119517136634575491603676219564049480091169434430468619667007737577050382439785028295493850447948256830221460830", "id": "MD_1322331154318690456934782"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142970401617249312434938 | 11429704016172493124349389335357105822216254050746844009212946222229204490778158636962637344590380597940889711715361169728951911443139981968670586455244936 | 2025-04-16T16:54:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.731012 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4843699160988705101757847 | 484369916098870510175784729302849727888359915452499845544358538835854413577514798628801531318065063920102013473376218485295044206784767363082413615090825 | 1611101705976066113427626925429344354836594151575006730106748551340169300844985987132933820970898302630494907171129717720136513299823412192556201850679692 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2169254954,
0.0204023377,
0.0603339253
],
[
1.313102545,
-0.0311030439,
0.0792820761
],
[
1.9442730278,
1.363079816,
0.0696400222
],
[
3.4824907635,
1.3523325292,
0.1080202845
],
[
3.9836964478,
0.7757982699,
1.3161187245
],
[
... | [
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_5907"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1960/MD_9532364834170085346411960.json | null | {"dipole-moment": 2.9569, "electronic-spatial-extent": 1382.3488, "enthalpy": -422.52189, "heat-capacity": 38.499, "homo-energy": -0.25293, "homo-lumo-gap": 0.2135, "internal-energy-298K": -422.522834, "lumo-energy": -0.03943, "polarizability": 78.51, "zpve": 0.151656, "hash": "9532364834170085346411960753567919724477898933038547823080703955124322623939153180118978633350371523796686144928984711952242850879484441592897518467475925", "id": "MD_9532364834170085346411960"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1141426080816765049557054 | 1141426080816765049557054771724135393613715672821314563747756172166469177958599479084123172234816231120188345662755386617167197816098290175287950568450119 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.136824 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1189969300246173135480995 | 11899693002461731354809952691564571976271817941154682630758252462084092477851894177256009799863183120027799755460947630906076849489843754390060753727238442 | 1832873871016003200062861888467836673030416716505506848032367960316964260450679381729802831813093292375577427296733624252545653215493546395972963961797226 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3361401705,
0.4166490506,
0.0181801662
],
[
-0.8986831782,
0.4362893619,
0.6942435166
],
[
-2.1021404044,
-0.0492839666,
-0.173008693
],
[
-2.4434036485,
-1.0877148203,
0.9175452792
],
[
-1.2864676402,
-2.0469174512,
1.1107997867
],
... | [
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_3941"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1434/MD_1075963032617398176721434.json | null | {"dipole-moment": 1.3276, "electronic-spatial-extent": 1031.8547, "enthalpy": -422.50814, "heat-capacity": 30.874, "homo-energy": -0.21733, "homo-lumo-gap": 0.28902, "internal-energy-298K": -422.509084, "lumo-energy": 0.07169, "polarizability": 73.96, "zpve": 0.158015, "hash": "10759630326173981767214349103416151555281833547251780975865237644960432911148109865951087214442047189855139153334246356014875705398311789544092392302913890", "id": "MD_1075963032617398176721434"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1141643683963448321818964 | 1141643683963448321818964719998000842017913055691848531011372920383297478563176269064585409953645672872333017156406843920231533716508321181403160229845490 | 2025-04-16T18:44:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.220753 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2404483354746995906982323 | 2404483354746995906982323475917946170187019528699261570256110609552013136285523906445681163032831198332581929857439951108625467297862025208989105243250877 | 2543814019249119882874589621563842332497384985830909074455745047444354206441197144414998289068983260294961405456422807092608019322974292469791246962651243 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7237588945,
2.1812649861,
1.2117837844
],
[
-0.9799702849,
1.2048057188,
0.0666009659
],
[
-2.335152411,
0.461915193,
0.0629317997
],
[
-2.072603738,
-0.7006190446,
-0.9080510387
],
[
-0.9020590331,
-1.2440466487,
-0.0575810021
],
... | [
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_3315"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8268/MD_1152037882242785460288268.json | null | {"dipole-moment": 2.314, "electronic-spatial-extent": 978.2607, "enthalpy": -422.584658, "heat-capacity": 30.028, "homo-energy": -0.23783, "homo-lumo-gap": 0.22149000000000002, "internal-energy-298K": -422.585602, "lumo-energy": -0.01634, "polarizability": 73.96, "zpve": 0.158698, "hash": "11520378822427854602882688691984042952662177591241910242491771324721643055358534104435310366229654700683074569958975140497126044215369373439439751148296306", "id": "MD_1152037882242785460288268"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1141839015849140347524493 | 1141839015849140347524493784729565584605714340438656983782240805625860808747942311796750830952545639747483215023869623834494292740228877699065076808566617 | 2025-04-16T16:55:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.272998 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1229057329444256091760325 | 12290573294442560917603253442169006721758303636588386880734716475845601395586325714281759137836553583210950991972806294968239776225307525169734636161831316 | 11824722574438980142555116621385483509378468998669952248946431266760975797910186792287318064966687225296861703471912944884932798448430522574522887827042642 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.276123043,
2.6023644152,
1.2691949663
],
[
-1.4042066576,
3.7590938985,
0.8182239629
],
[
-1.5781895678,
3.9448804384,
-0.6823086315
],
[
-1.3129149254,
2.5359789112,
-0.9296527359
],
[
-1.0390547972,
2.3277386831,
0.4665338455
],
... | [
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_0267"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8065/MD_1124075961212148850698065.json | null | {"dipole-moment": 3.0805, "electronic-spatial-extent": 1175.9867, "enthalpy": -422.474735, "heat-capacity": 29.916, "homo-energy": -0.23719, "homo-lumo-gap": 0.30689, "internal-energy-298K": -422.475679, "lumo-energy": 0.0697, "polarizability": 75.27, "zpve": 0.157346, "hash": "11240759612121488506980656494549811668787484288165734795967957499658809939089961922585660045900747451963173752865590022417147847964961526401921362279450304", "id": "MD_1124075961212148850698065"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1142015018936863328079026 | 11420150189368633280790266181232715440994096002226798304100166180327634289068533312178097198960619009396941940527214840640692679042362824634344506672807470 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.703401 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3415204724816849367450673 | 3415204724816849367450673083977528857842463622494693219544636295937711558115857838209565577099619489938808030964233853165315355261236899859857109563777655 | 5854752385092854621534632229501969780670644505219977592558113214426594795161394119611986921379343716191702560034699716285941000234423610908379794555097092 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.089340714,
-0.559905829,
-1.6504355229
],
[
0.7025364177,
0.0691644016,
-1.4206397387
],
[
-0.2548952996,
-0.3705585109,
-2.5108302194
],
[
-0.9761853932,
0.3621309947,
-3.1399277087
],
[
0.747786233,
1.5818101259,
-1.2932982675
],
... | [
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_1338"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0197/MD_6840489448162975996240197.json | null | {"dipole-moment": 2.2665, "electronic-spatial-extent": 1201.1266, "enthalpy": -422.489211, "heat-capacity": 31.94, "homo-energy": -0.24177, "homo-lumo-gap": 0.21982000000000002, "internal-energy-298K": -422.490155, "lumo-energy": -0.02195, "polarizability": 75.85, "zpve": 0.155058, "hash": "6840489448162975996240197994447105825813529851328585176934855729549744666324482043848661186912484553585096399332490433632265820877672245956135243160902306", "id": "MD_6840489448162975996240197"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5979190718931786680240884 | 5979190718931786680240884143949471840326857109495673244992738609375237333496119449452795172777282206454799383550380750839714442502653245032955081203082920 | 2025-04-16T15:41:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.980803 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4243794552334530981135724 | 424379455233453098113572407973218011133247929141123839670898288763330245422596772703454042954067676678146961902689989055522501930298391732162723379626413 | 1390852415749067851512653389460256225957813780642295143432467798575777586972139089674519373727577134097008258388575101664031300770045857602697379516613225 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4418405278,
3.018501828,
0.3472341908
],
[
-2.1932691717,
2.2795073298,
-0.1068688484
],
[
-2.2621981495,
0.7652632911,
0.1519097044
],
[
-0.9054076738,
0.1426456105,
0.0215690145
],
[
0.2130971566,
0.8792179172,
-0.0091422301
],
[... | [
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_4390"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5326/MD_4921363768832586092545326.json | null | {"dipole-moment": 3.696, "electronic-spatial-extent": 1381.5654, "enthalpy": -422.573343, "heat-capacity": 32.355, "homo-energy": -0.24916, "homo-lumo-gap": 0.19369, "internal-energy-298K": -422.574287, "lumo-energy": -0.05547, "polarizability": 81.25, "zpve": 0.156521, "hash": "4921363768832586092545326149213256837874294247456403860210594427797427494270837957927200726023873909992073861142523016119669197126681035497250316095413603", "id": "MD_4921363768832586092545326"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5990128437389635621803769 | 5990128437389635621803769874658006869764178432011966591497470272531123145676653251524481355121994271305459925741621423666040923227986936694644720683051803 | 2025-04-16T15:09:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.99947 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5045287972264065928135410 | 5045287972264065928135410535883494094545801685512239222226280095817607641540544051776202663716968054676965549530691886498649635952118773993371315112615964 | 6671762093222513549030354457646513512873256418432871918280249132598768130850195885689462176466681872299187531481036903876830544161255720062776656799558898 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0013386863,
-0.0162395923,
0.0632235203
],
[
1.5047601602,
-0.135431082,
-0.0819859928
],
[
2.0591800903,
1.1805989146,
-0.0565250347
],
[
3.4241223626,
1.2119155373,
-0.1477720548
],
[
4.3174128075,
0.9917854794,
-1.3747180512
],
... | [
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_5983"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1853/MD_7611522561548028092411853.json | null | {"dipole-moment": 1.2121, "electronic-spatial-extent": 1296.6776, "enthalpy": -422.464153, "heat-capacity": 31.248, "homo-energy": -0.21564, "homo-lumo-gap": 0.29508, "internal-energy-298K": -422.465097, "lumo-energy": 0.07944, "polarizability": 75.25, "zpve": 0.155853, "hash": "76115225615480280924118537448829730757880627689032116699395577824656666983583667304089747541170234965570347502773664234397884668094395351569620135732678", "id": "MD_7611522561548028092411853"} | {"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.