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_1246186490563625405621295 | 12461864905636254056212953946786218857637166761047972428560045519330693792940083722115319309761017630936577957679321906744616298575636466754634278141840560 | 2025-04-16T17:29:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.369191 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3760263582587013408639426 | 3760263582587013408639426089996510809448732504479633666457514635579060685330697737401008418083657257319713833758792502746901487219213278148997473350601677 | 3954551913269764293272148038525547892873029929330202297067686566201554437163869321820180531383329861734470220094855708820113295235041600070701376747986484 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4542337897,
0.1024285129,
-0.0911551655
],
[
0.0562011425,
-0.0282743726,
0.0944155398
],
[
-0.4086806677,
0.5934023743,
1.2408371232
],
[
-0.6231011181,
2.0868883994,
1.2713968487
],
[
-1.8107670537,
1.1412492022,
1.3277292592
],
[... | [
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_5118"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3547/MD_8177057123992107670263547.json | null | {"dipole-moment": 2.4859, "electronic-spatial-extent": 1043.4881, "enthalpy": -422.479851, "heat-capacity": 30.196, "homo-energy": -0.23844, "homo-lumo-gap": 0.32646000000000003, "internal-energy-298K": -422.480795, "lumo-energy": 0.08802, "polarizability": 74.29, "zpve": 0.157541, "hash": "8177057123992107670263547454836871517622807732964762977954795753603117769949439611637453071979533339752326575559147952855989065416564822048489590476980534", "id": "MD_8177057123992107670263547"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1246265267946977063034289 | 12462652679469770630342896547885266839172854078500040874410555646152999250541326525256668755652876590897807201787075234899182655276143581808422659576455819 | 2025-04-16T16:23:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.604969 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1248052246654914861843780 | 12480522466549148618437800328912359271775784998904605731505530084523750055174239507809043087571667045611421370845421830891469225357108867396308110763109210 | 12119757105548643422547902491439080236455463810589750577290290568533907520695966323792361987029008635604745547717833930934455695506737364102153316373515041 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9007188596,
3.9621857687,
1.6282380237
],
[
-2.0348847813,
3.1439246203,
1.331723753
],
[
-0.7550639008,
2.7326185637,
0.842189549
],
[
-0.5747800927,
2.7489177778,
-0.6650548673
],
[
-1.2176980783,
1.5118461078,
-1.3102955083
],
[... | [
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_0475"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6864/MD_8797387112027715678466864.json | null | {"dipole-moment": 2.5518, "electronic-spatial-extent": 1240.0865, "enthalpy": -422.523742, "heat-capacity": 30.374, "homo-energy": -0.24962, "homo-lumo-gap": 0.26208000000000004, "internal-energy-298K": -422.524686, "lumo-energy": 0.01246, "polarizability": 77.49, "zpve": 0.15798, "hash": "8797387112027715678466864983837790959189664144895958353152451799945554618461332988350333804617505970123594868510303286093297304946792030110388613839586803", "id": "MD_8797387112027715678466864"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1246040926502068014196253 | 1246040926502068014196253652287941020775378050594846748307988349444731718720498876182756291583459267512422532910561734878259177298543701841374652789928830 | 2025-04-16T18:08:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.983016 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9148993961521036603669887 | 9148993961521036603669887047881760574508530229133471531017559793990114693137481158409191726974538738210993702782345559261258105771512651283798959135724397 | 5819690746073942973167021582681664559660427747712272137317650065320507997555542259319201052553266596349418166152700890844182592407016776342134244375961220 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0984716878,
-0.1995474337,
0.087367175
],
[
1.408976748,
-0.010703869,
0.0878228863
],
[
2.0418187649,
-0.6361107284,
-1.0645872901
],
[
3.1245580119,
-1.366542663,
-0.4617087441
],
[
3.6706040368,
-0.4107983043,
0.6219408203
],
[
... | [
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_4171"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4684/MD_1027467436269956626734684.json | null | {"dipole-moment": 2.7453, "electronic-spatial-extent": 1079.3642, "enthalpy": -422.537998, "heat-capacity": 30.876, "homo-energy": -0.23776, "homo-lumo-gap": 0.20913, "internal-energy-298K": -422.538942, "lumo-energy": -0.02863, "polarizability": 75.97, "zpve": 0.15714, "hash": "1027467436269956626734684855264315681705317823134171850184866094837387527518246095745374565300651694355479589083026030917795336714786541642492071754283913", "id": "MD_1027467436269956626734684"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247092065102571825711296 | 12470920651025718257112963048404577529682191737547951892315249789137606150683623155498842259194199032252124226050436649449314556782398013342286034520053274 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.287122 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6251493818304632010335449 | 6251493818304632010335449928734209460880910588777044433631359811378217692362538423704463424323349502307634204233573594861248183944834427989483380781479873 | 742289911321064938781745826289284358270656623242653171136350319708536747883036723708015128930724579086413409909407841616440091467045483208328524080853884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0743655763,
-1.1485991481,
-0.1941923049
],
[
0.522232159,
0.1694310305,
0.0955339558
],
[
-0.3449481542,
0.8618248453,
1.1544136894
],
[
-1.8209921818,
0.9617602377,
0.7421156173
],
[
-2.6671874557,
1.628749885,
1.8318146276
],
[
... | [
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_5849"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4727/MD_1186430734152407343214727.json | null | {"dipole-moment": 3.3726, "electronic-spatial-extent": 1255.917, "enthalpy": -422.58441, "heat-capacity": 32.487, "homo-energy": -0.23697, "homo-lumo-gap": 0.18658, "internal-energy-298K": -422.585354, "lumo-energy": -0.05039, "polarizability": 78.19, "zpve": 0.15772, "hash": "11864307341524073432147271746398024961540731875810517441995389835744457494457560278787051510202203684686740291508190697702811717872791143548369322670987918", "id": "MD_1186430734152407343214727"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6991933790258270072240836 | 6991933790258270072240836940655428759555369124764661572148512387954504346658902964023830094585592828332086981619312998884518256609744695664552733215366760 | 2025-04-16T18:03:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.501239 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2934325957141124994556446 | 2934325957141124994556446451545743336533823762732601454389500469976840419633162552565075012695542155376220522048570200975285308421272150442356600814296865 | 532389498082092700407926420224579004601844342757105764007395102371091905522915032304364284821005639112565439716570623982596616200674900299200634877515634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7570783147,
-1.1769016172,
0.184229422
],
[
0.4071553551,
-0.0548005081,
-0.0837340391
],
[
0.1347365589,
1.0096997061,
0.9053990432
],
[
-0.9390104619,
2.0412796471,
0.5832691223
],
[
0.4953113421,
2.4481942141,
0.5338738476
],
[
... | [
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_0827"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4029/MD_1266457549570602272914029.json | null | {"dipole-moment": 2.7409, "electronic-spatial-extent": 1566.6887, "enthalpy": -422.517035, "heat-capacity": 31.621, "homo-energy": -0.25204, "homo-lumo-gap": 0.23099999999999998, "internal-energy-298K": -422.517979, "lumo-energy": -0.02104, "polarizability": 78.08, "zpve": 0.156076, "hash": "12664575495706022729140293729238587409683738426722640395947052083835043943223344807633473893978433902099897092868171855305242624886418846754054204756644801", "id": "MD_1266457549570602272914029"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6994232078166884149970357 | 6994232078166884149970357695621163448347405078911285014969513657265440425556006876372220977189764263241271352628460513042473968987598827570594822149298815 | 2025-04-16T20:32:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.476948 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6587257452269934662663415 | 6587257452269934662663415510461074488906254977060011769868848780806841919335166908812349581496049091338828973021860612259182409806306511722939040124322620 | 8060184287672204837852278996213036370218153500462406035114745811869622851270836464432578352991377954877389694763395796118344110245711601772223026594418390 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4384542435,
-0.0404327252,
0.0094446256
],
[
0.029751072,
0.0138578341,
0.1099357288
],
[
-0.4017876107,
0.6616358378,
1.2637362806
],
[
-0.5973131507,
2.1639909893,
1.1741543073
],
[
-1.7919340075,
1.2123063017,
1.1777083611
],
[
... | [
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_5443"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4499/MD_4132243399166298113994499.json | null | {"dipole-moment": 1.4043, "electronic-spatial-extent": 1203.8585, "enthalpy": -422.48369, "heat-capacity": 29.797, "homo-energy": -0.23822, "homo-lumo-gap": 0.32454, "internal-energy-298K": -422.484635, "lumo-energy": 0.08632, "polarizability": 75.27, "zpve": 0.157636, "hash": "4132243399166298113994499157216627198621827047293138236686310648049764577565694735116412346894458554664260538830933883975987225117855179889154726997538310", "id": "MD_4132243399166298113994499"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6993306530159976584770628 | 6993306530159976584770628047567320149383947658076123231053428553380733877662241489139445169023427033835786619537597932268408433548497929271080538072428884 | 2025-04-16T17:07:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.342651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1026565402315379672339559 | 10265654023153796723395597405527954372070441253412845549232707038566537149375658861515162746581230859309063598757098987694189861483766968495032210161362593 | 6848216624944845953385078311069392204163123800579573568803054837063689039145025537459946946468199362775593789574077110583878381734599462096294100477212884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.5034109909,
-0.789822032,
1.2360944942
],
[
-3.1062060862,
-0.634135881,
1.0906373713
],
[
-2.6392185669,
0.0743210301,
-0.0636811995
],
[
-3.1263395503,
1.5394595217,
-0.0735460298
],
[
-3.0247994735,
-0.6452942963,
-1.3741594589
],... | [
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_4736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6034/MD_8243418645273244825096034.json | null | {"dipole-moment": 4.0287, "electronic-spatial-extent": 1724.4814, "enthalpy": -422.506676, "heat-capacity": 37.729, "homo-energy": -0.26478, "homo-lumo-gap": 0.20557000000000003, "internal-energy-298K": -422.507621, "lumo-energy": -0.05921, "polarizability": 84.6, "zpve": 0.152089, "hash": "8243418645273244825096034873165354479517500766532143626891072232944268100168754009059384926262628894987331446878835282198331686609304361473834264086850508", "id": "MD_8243418645273244825096034"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6983574406882241659575583 | 6983574406882241659575583089438743382201855048937947811510990760563647159432404912725234361074754786762434502728198798080351706484649952795418117771319559 | 2025-04-16T17:15:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.594846 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7101709825929568976657115 | 7101709825929568976657115485219465891169856146970273766878528436632659003223477998224441569829297761429840262028378309685244382324561310657547539956422242 | 12926903788745247580305961415542549763666401587628664836165971831701075800238489173482293100372654299771559130814873388565411964021712374003608739917045695 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.0026211213,
-0.4603849468,
-2.450052399
],
[
-2.8706878746,
-0.241011674,
-1.6231129785
],
[
-3.1140705348,
-0.6368691974,
-0.1634076669
],
[
-1.8753041714,
-0.3263112282,
0.6818762908
],
[
-1.5015508977,
1.0391627455,
0.584925544
],... | [
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_4560"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1040/MD_2039186362223762104991040.json | null | {"dipole-moment": 0.4554, "electronic-spatial-extent": 1323.3538, "enthalpy": -422.522501, "heat-capacity": 33.876, "homo-energy": -0.25468, "homo-lumo-gap": 0.28911000000000003, "internal-energy-298K": -422.523445, "lumo-energy": 0.03443, "polarizability": 78.01, "zpve": 0.156563, "hash": "2039186362223762104991040634753719000927999013465300634407343578860951295205936786580541410633277703046670797170020154107583914038643499173937965337364209", "id": "MD_2039186362223762104991040"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6983066422353607689186879 | 6983066422353607689186879788249898161622863232532982384715386010167161131530575590294804667483510402141257769934312582700002786226823118995237728885476688 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.719909 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2875056168131525356017722 | 2875056168131525356017722484100368695987605527933346989963963931314477752921933115106279501546503950502123677103089693843712535493854386311591427914828432 | 13028983998175063327893978284320834762105250409258039931054086147566858037283915872841218148263910292231947586562462246332702059719919286628704995349700763 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2622790293,
2.9100473492,
1.8707651921
],
[
1.0537027241,
2.3166477432,
2.3185465071
],
[
0.1564867136,
2.1169095663,
1.1036679402
],
[
-1.1873978657,
1.4780445452,
1.4593378755
],
[
-2.0831680476,
1.2839752467,
0.2185985021
],
[
... | [
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_6090"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4824/MD_4425590319887939685784824.json | null | {"dipole-moment": 2.9762, "electronic-spatial-extent": 2686.7824, "enthalpy": -422.518744, "heat-capacity": 36.25, "homo-energy": -0.2631, "homo-lumo-gap": 0.20536, "internal-energy-298K": -422.519688, "lumo-energy": -0.05774, "polarizability": 84.92, "zpve": 0.153761, "hash": "4425590319887939685784824079678301936198176294108076994077888921828993496189728801620461848734159158191524504164512887601917775449149146203125112215569466", "id": "MD_4425590319887939685784824"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6881379051908055120979148 | 688137905190805512097914872712021276926220902041694531251314803743895912451274139619122400074786752517438135043616465081268831291980223778314222190638431 | 2025-04-16T17:26:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.118311 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5787585884836288309050941 | 5787585884836288309050941168168487639150019495127076558115513890059043359597658828743958048652047486570176794122903845321055332162741425030972641045658068 | 4703286823273527261515067607061439603448135233440000218563493225754208570012122859366980926414382060548925293741088361114452926198323930649118600957561241 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3515602871,
1.0749656661,
0.1110510063
],
[
1.1626774638,
-0.4383401864,
-0.0537176743
],
[
1.8839966774,
-1.0141702142,
-1.2437551033
],
[
1.3385484941,
-2.2244217405,
-1.8044334995
],
[
1.4085120014,
-1.0267897903,
-2.6324708832
],
... | [
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_5130"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0797/MD_1240859829292996008260797.json | null | {"dipole-moment": 2.1153, "electronic-spatial-extent": 1100.7225, "enthalpy": -422.541947, "heat-capacity": 32.824, "homo-energy": -0.24892, "homo-lumo-gap": 0.23781, "internal-energy-298K": -422.542891, "lumo-energy": -0.01111, "polarizability": 74.74, "zpve": 0.156524, "hash": "12408598292929960082607973729452411062354366124651087980882119260206041882947879277921828302429345308905124433859233976888895095680181738937702378439939305", "id": "MD_1240859829292996008260797"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6890841459361161186903485 | 6890841459361161186903485701039145898612258178840017219865525826614136493165699720081079860842218926427773785313295594784169747904524496622647208110250963 | 2025-04-16T17:18:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.126756 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1276324076856123232146477 | 12763240768561232321464775384685511870410304527732373908885108573462069021118945821192124410667022771805173103689507550420460446618076418937641653359262087 | 1313977418680596734117013798513053599025865041283802618171075394772297939176506417959887429547129277107428716588779989473913873777041422484631840121139695 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1636455266,
-2.9375498661,
0.052682504
],
[
-1.0065462954,
-2.5236532674,
-0.8323478189
],
[
-1.1839848223,
-1.1167283515,
-0.7949504428
],
[
-0.1025442757,
-0.3350377745,
-1.2607368322
],
[
0.1089003659,
0.7882328144,
-0.2294351872
]... | [
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_0139"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3621/MD_6211658143630676143243621.json | null | {"dipole-moment": 2.3617, "electronic-spatial-extent": 1058.0518, "enthalpy": -422.50843, "heat-capacity": 28.796, "homo-energy": -0.24742, "homo-lumo-gap": 0.32215, "internal-energy-298K": -422.509374, "lumo-energy": 0.07473, "polarizability": 74.08, "zpve": 0.158949, "hash": "6211658143630676143243621486192277184130257506781250146076517435061754111085393382341350253054922120684821452548734537335019746329412145401616412405653381", "id": "MD_6211658143630676143243621"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6890171416572774332715026 | 6890171416572774332715026338531716609979886296010033429188036174556824038128025825556936985470287798497327754931145454602556936386522495347288906001268469 | 2025-04-16T18:13:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.291194 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3810714779423800733641828 | 3810714779423800733641828733886274347287873484649062407862264946915169592754275264281185375855225696422427198254763877805399740548684106444764860985817120 | 12612628026371935219803694524469072908108057016315968446783183028460609200764151518573116711129929900732350481627560851701957836877774785974310289129677419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1270159907,
0.6723321599,
-0.0420132862
],
[
1.2521868926,
-0.3454197822,
0.0378051702
],
[
2.5946252362,
0.2777871336,
0.4196112721
],
[
3.6385920876,
-0.6847043611,
0.3896702008
],
[
3.7448134544,
-1.2902920718,
-0.8969793343
],
[... | [
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_4399"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0872/MD_1263628862931610643810872.json | null | {"dipole-moment": 0.5795, "electronic-spatial-extent": 1353.8996, "enthalpy": -422.511246, "heat-capacity": 33.58, "homo-energy": -0.2377, "homo-lumo-gap": 0.2694, "internal-energy-298K": -422.51219, "lumo-energy": 0.0317, "polarizability": 78.96, "zpve": 0.156016, "hash": "12636288629316106438108727367141002443476934928007670236005900085765947822165081270594981681102467913293771028278102853884470727006574499719872337456211181", "id": "MD_1263628862931610643810872"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6880832081977000260110977 | 6880832081977000260110977155883467118988711627503243858974917538045397345729374054676360880180914052118457319192305680143640546219964577686473748459835162 | 2025-04-16T18:54:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.141468 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5107690391934332298808683 | 5107690391934332298808683505684743908311583034612872856130863331332759143743399327306756561417592622335968633171093191915999906285213286576649421432314778 | 2619193933500800468917787986195943959082015391812077689672054733281865767930495061717079516042329698207568744117535235165729529203288588663705893880836107 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3068891349,
-0.42967979,
0.4450130163
],
[
0.1395499097,
-0.2905828753,
0.175459531
],
[
-0.6613002288,
0.9297258133,
0.5547081105
],
[
-1.8121233348,
1.4742710723,
-0.3514561436
],
[
-1.4674912093,
2.8791500455,
0.2107573038
],
[
... | [
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_0815"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5299/MD_1145781636493956665445299.json | null | {"dipole-moment": 3.4073, "electronic-spatial-extent": 979.8923, "enthalpy": -422.544824, "heat-capacity": 29.472, "homo-energy": -0.24104, "homo-lumo-gap": 0.22788, "internal-energy-298K": -422.545769, "lumo-energy": -0.01316, "polarizability": 74.83, "zpve": 0.158405, "hash": "11457816364939566654452994140306602064243575045010547205560649037827849163921447570770587039880877194517285858612179722615353777317778968893031505727567221", "id": "MD_1145781636493956665445299"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6882563527222590866804432 | 6882563527222590866804432613394056536860719123571893721019100558824414046923439810451124468202251985298334848390487522426109705706021853285702166858384043 | 2025-04-16T18:01:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.108779 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4183249611752411344281743 | 4183249611752411344281743960055848784634648840704953823349674363090429139542944420053405706801264558180457065223730279315994116522883572120185264269857626 | 782093482021116347652918638877448730477265429818086017626446754288178825132439011822383754687971931296626113591594359495932366936499733205408478378438878 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2436355196,
0.879665684,
-0.0771853016
],
[
-0.0930771782,
0.2118810001,
0.0041923134
],
[
-0.374362152,
-1.0377943498,
0.3788569211
],
[
-1.8435811073,
-1.3673729012,
0.3445151824
],
[
-2.5056269686,
-0.0291780869,
-0.0488715119
],
... | [
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_2702"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9410/MD_2863176764636474388439410.json | null | {"dipole-moment": 2.3385, "electronic-spatial-extent": 1236.8736, "enthalpy": -422.575998, "heat-capacity": 33.689, "homo-energy": -0.24597, "homo-lumo-gap": 0.22399, "internal-energy-298K": -422.576942, "lumo-energy": -0.02198, "polarizability": 78.12, "zpve": 0.155668, "hash": "2863176764636474388439410875549093228715058996727582580594232694893557344489756336088398173059554326726636628180919647395527522097751411196111350980306626", "id": "MD_2863176764636474388439410"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6885637405335396687903764 | 6885637405335396687903764563300993226117596105726866717295557848524795920817856674510740572144377492388476873435391819971068217353628411511255816128480667 | 2025-04-16T15:23:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.838742 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1852574530919920111148916 | 1852574530919920111148916004530660443177230861597189445089739316422786895576118040983376420227803395197935740044043085904774075760334039149979100688054219 | 4576431390290794260005104902896812441972367287370951544790685848813499024050268361064450455191657221161684396212816992554963220646089856374756337102283152 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2750531313,
0.8505940443,
-0.0277255657
],
[
-0.0128380926,
0.0922665886,
0.1062082258
],
[
-0.0952368859,
-1.2366518707,
0.1971775725
],
[
-1.4033801341,
-1.9044344748,
0.3925919784
],
[
-2.3271796033,
-2.2031965263,
-0.7682569267
],... | [
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_3314"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3326/MD_9193187255598189355493326.json | null | {"dipole-moment": 0.9213, "electronic-spatial-extent": 1283.2485, "enthalpy": -422.531935, "heat-capacity": 32.909, "homo-energy": -0.22454, "homo-lumo-gap": 0.24289, "internal-energy-298K": -422.53288, "lumo-energy": 0.01835, "polarizability": 78.91, "zpve": 0.156485, "hash": "9193187255598189355493326733341208992949942687473053054230726306909757550131356867208878626383401285260029838859764689625773647160781545728901289397479587", "id": "MD_9193187255598189355493326"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6995967387479925623119421 | 6995967387479925623119421932242560078531698602523582147245910075197938363803595203770528821814784795153558884110922166036538898797696538869737831159204035 | 2025-04-16T21:31:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.632806 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1208987957587564498564651 | 12089879575875644985646510336161489905767345919764042625991914809699189914202553272783414874607205455849488595183770562466232570075461537022030301431654042 | 8440566843240257662559221820610430845422911357499555367506114415896747936532517302023886115408305465715257224339486377733071164704834668193855047551982542 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4120962911,
-0.1705559446,
0.0714208473
],
[
-0.0026611478,
-0.1307522297,
0.2291304457
],
[
-0.4166434387,
0.6539813589,
1.3087009259
],
[
-0.2611584841,
2.1375922087,
1.3152103001
],
[
-1.3177363059,
2.7325934479,
1.8741144738
],
... | [
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_4987"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4992/MD_5733842927229245226014992.json | null | {"dipole-moment": 1.5042, "electronic-spatial-extent": 1119.0986, "enthalpy": -422.524283, "heat-capacity": 33.032, "homo-energy": -0.21672, "homo-lumo-gap": 0.22979, "internal-energy-298K": -422.525227, "lumo-energy": 0.01307, "polarizability": 76.88, "zpve": 0.156272, "hash": "5733842927229245226014992107097788290131235150814026306006021493396200267324225450254525362251114282661301408959387635314369913672535495299366503804621791", "id": "MD_5733842927229245226014992"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6988649723937781979981425 | 6988649723937781979981425104048911188634890341831017442050069464690497029739297864562118839294003231695800189178326078502275210764739448186736234304287142 | 2025-04-16T17:18:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.527062 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1183925876242730832934108 | 11839258762427308329341082653162037650163541688933417631293668623638143598810362641003484265005271547038086405895309785954572634738940177783962866151895361 | 3637832534114910979150750003851126835127917874471769620696141354987630231615115191980924185348832057743903291149077855321526357225851261650471021919219073 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1665874503,
0.0094416696,
0.0989087794
],
[
1.3587605251,
-0.0345897074,
0.1084316229
],
[
2.1224080552,
1.1936649906,
-0.4276703014
],
[
2.765127459,
0.4052229354,
-1.4591866168
],
[
2.0408395423,
-0.756460868,
-1.0757561089
],
[
... | [
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_1704"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4653/MD_2882937545039303853604653.json | null | {"dipole-moment": 2.9554, "electronic-spatial-extent": 1091.6674, "enthalpy": -422.518669, "heat-capacity": 33.662, "homo-energy": -0.23495, "homo-lumo-gap": 0.20514, "internal-energy-298K": -422.519613, "lumo-energy": -0.02981, "polarizability": 75.86, "zpve": 0.154257, "hash": "2882937545039303853604653691549925551055358659609035852917766612638966603900679292395213005130325984430009383120080742888066495171385925118498942088938532", "id": "MD_2882937545039303853604653"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6988095056471506565899021 | 6988095056471506565899021997201818226084754340500743731390965774677375156974210598756922892857109106299767344746879336818572980918776894310404929051737423 | 2025-04-16T15:14:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.236518 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9640508823379199678836021 | 9640508823379199678836021326554164740726259755626780476761336429174790810344173754215566218919568830933579603509478635361907898348705841348883854224958292 | 1207122226954763180197371395424423941247042844792523410756202203748363550586538527703656743279378817451717742895441916369268839091549503892482422875384124 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7074519094,
-0.5490181607,
-2.4309029529
],
[
-2.1220740686,
-0.7859101645,
-0.9937094423
],
[
-3.1476789359,
-1.7451178784,
-0.8822417253
],
[
-2.1517984426,
0.253046538,
0.0823135068
],
[
-1.0060214267,
1.2596209113,
-0.0650352806
... | [
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_1431"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6481/MD_6893055411840211448686481.json | null | {"dipole-moment": 3.6648, "electronic-spatial-extent": 1091.0462, "enthalpy": -422.544688, "heat-capacity": 35.596, "homo-energy": -0.23791, "homo-lumo-gap": 0.22761, "internal-energy-298K": -422.545632, "lumo-energy": -0.0103, "polarizability": 76.94, "zpve": 0.153868, "hash": "6893055411840211448686481655999924887146051493808848696705592176856982012506866857347359166429168096870547373436529348830689124139821443429157961801483591", "id": "MD_6893055411840211448686481"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6997708992968912531841898 | 6997708992968912531841898236893681558179050691461154321516751304179962103392831220560889736528047326176400210009203502555109813026057431003627229402487591 | 2025-04-16T18:20:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.316111 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4685975241451872426535304 | 4685975241451872426535304355840125043188707307914258632840752561370159610966352555159261566199594636228365830091841798083868501105470917705733545623574288 | 10213907441409875883195907194059961373222907700247270300545049572871479325501655710349537684944617096843876677477347994858285356079059509168428380475880813 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3612037793,
-0.8632241129,
0.2395007264
],
[
-0.0572985427,
0.218030559,
-0.0821164819
],
[
0.3127739431,
1.5373625845,
0.5988576755
],
[
-0.7183409987,
2.4972361503,
0.3854962275
],
[
-1.650289071,
2.3410515385,
1.4611033941
],
[
... | [
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_0870"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8017/MD_7503029169960930512638017.json | null | {"dipole-moment": 1.9995, "electronic-spatial-extent": 1119.9708, "enthalpy": -422.549587, "heat-capacity": 29.972, "homo-energy": -0.24308, "homo-lumo-gap": 0.21187999999999999, "internal-energy-298K": -422.550532, "lumo-energy": -0.0312, "polarizability": 74.49, "zpve": 0.157526, "hash": "7503029169960930512638017434566159609976048234790571413296022817070493056983013970687726018870002917887090321011489760328870978762381899308726316628881909", "id": "MD_7503029169960930512638017"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6997848654375442415478716 | 6997848654375442415478716741298552066680835001020277095132635162374285553934815945020100657602527856781926526042025572056393341871849140147617399297441097 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.491579 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1176750465493178002282164 | 1176750465493178002282164426635220928151117093870630513670852334279575050506555748582855070386219323726809974846729796380809986686029995010493052230216120 | 12153368960239708998466448272756433913730401893536035998412711629435843904980193476299338656338994251256922896648444698230960462817317822512403723959152233 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0669524019,
0.1535796432,
-1.2555057224
],
[
-2.1029004162,
-0.6380682163,
-0.6376364357
],
[
-1.6698013968,
-1.9514505436,
-1.2322914759
],
[
-0.7207748028,
-0.7637435047,
-1.2183218735
],
[
0.2104292451,
-0.6777262898,
-0.0471969287
... | [
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_1959"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2571/MD_1312156997532269342012571.json | null | {"dipole-moment": 1.3673, "electronic-spatial-extent": 1094.979, "enthalpy": -422.520661, "heat-capacity": 32.184, "homo-energy": -0.23031, "homo-lumo-gap": 0.30071, "internal-energy-298K": -422.521605, "lumo-energy": 0.0704, "polarizability": 75.76, "zpve": 0.156763, "hash": "13121569975322693420125713820398475706574589711941601836970189787919221763777589039839555581984092553540923813605027283694512576435644464429015013179125289", "id": "MD_1312156997532269342012571"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1246365398252161198849912 | 1246365398252161198849912812068863489003033185147236835174070752658271321859096329856787809315905479073527295946665416869419565312888082965070362168832950 | 2025-04-16T19:01:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.460241 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1152269294232568044580402 | 1152269294232568044580402529778253000740015839143958663586878297602195863535538482631804691557623204310033687171723791931436362213312773487848624626592251 | 9512906766542259889963536247218209597501336032100143452349199857510452640698899000452830197641814768222919748219004086877985586045060328071290877663159601 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1631072963,
1.2779137088,
0.1240783125
],
[
0.9020861584,
-0.2279054399,
0.0365774234
],
[
1.8640691347,
-0.9675487995,
-0.895669181
],
[
3.3477717204,
-1.0478937575,
-0.4588871424
],
[
3.9449989276,
-2.2387969133,
-1.2396703549
],
... | [
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_5816"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7798/MD_4929442805703723255797798.json | null | {"dipole-moment": 4.4945, "electronic-spatial-extent": 1340.863, "enthalpy": -422.589545, "heat-capacity": 33.109, "homo-energy": -0.22936, "homo-lumo-gap": 0.14271, "internal-energy-298K": -422.590489, "lumo-energy": -0.08665, "polarizability": 76.05, "zpve": 0.155954, "hash": "4929442805703723255797798675203830809764094899828443790255571358534181697690160754742992734641724016148937146667395371484261140815229120999175448907964648", "id": "MD_4929442805703723255797798"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1246367910081678406877194 | 12463679100816784068771940036068525476491910450540698068330578474873706525306685036618060118383679816253515859768488118604051046513991269953103835173927845 | 2025-04-16T18:47:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.921954 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7427781301625162838503115 | 7427781301625162838503115280598277457574941725183662058468710628396672993734315903074488142754631899454159412676720621476911842136947942880254556556462025 | 7631819879160935407347871874696926640211258707895369188114900584232445317562026662707105871369031336524272944364778587221665635649462468043681300583190812 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3227369808,
1.7702375031,
-0.4838801669
],
[
0.0828115311,
0.3221121738,
-0.1909666692
],
[
1.0118782958,
-0.2332807367,
-1.2540800873
],
[
0.4086231609,
-0.3169092635,
-2.5752421996
],
[
0.8233090711,
-1.6849255228,
-2.7409716075
],... | [
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_5763"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6828/MD_9571540575655853868586828.json | null | {"dipole-moment": 1.8026, "electronic-spatial-extent": 1190.7158, "enthalpy": -422.534139, "heat-capacity": 32.039, "homo-energy": -0.24626, "homo-lumo-gap": 0.21696000000000001, "internal-energy-298K": -422.535083, "lumo-energy": -0.0293, "polarizability": 75.68, "zpve": 0.15566, "hash": "9571540575655853868586828378748332259027218893173411249316469099950050242794736773214401212174712813110127169072558793613120878991485313879484369224132562", "id": "MD_9571540575655853868586828"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1246699465763804394049576 | 12466994657638043940495766422055459574438237802720914042375297241344944288649782426948513962265181282810018419258860454017531622068732424380454279213082552 | 2025-04-16T17:47:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.205342 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2563899278845276089707118 | 2563899278845276089707118060584932135562731138138273338727283322273685818596525322266265815021235581117678575487442027324983134018000544593975709388074741 | 7837908433405957725045137168021747729596496115086385350080677495837777140732661166133797464230101045606201222019620482497397466097903804181925875934430119 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8394703887,
-0.4290386948,
-1.3703081097
],
[
1.6439767659,
0.6182064052,
-0.2660221912
],
[
0.3399269727,
1.1887072679,
-0.4424136631
],
[
0.4451883374,
-0.0643518893,
0.2403960836
],
[
0.5587456964,
-1.1635617285,
-0.8389478432
],
... | [
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_0187"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1510/MD_9769766011946915415331510.json | null | {"dipole-moment": 1.4764, "electronic-spatial-extent": 1080.211, "enthalpy": -422.509862, "heat-capacity": 29.416, "homo-energy": -0.2493, "homo-lumo-gap": 0.32742, "internal-energy-298K": -422.510807, "lumo-energy": 0.07812, "polarizability": 74.01, "zpve": 0.15803, "hash": "9769766011946915415331510015730792580086238423918862891220695097682890333452086957501482855361749741452203657443092917362926893946075942288473709798426752", "id": "MD_9769766011946915415331510"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6868491288301758545070519 | 6868491288301758545070519558616434738311921742648866619454304436342071347578554728541639719402725805139765375879765843734027477165255130931934569356926620 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.608452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1324444956161243771694054 | 13244449561612437716940545187139119140869961730361648298042652882154149138457722210659060784280895784116856673819684887721749220753839403503040160803502716 | 1898710937575141063134643105823696047485528810506138534936663150370702794653190300354419484435706507230276131567920770299864596019462942319120722963482069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3692672252,
-0.186150688,
-0.062049044
],
[
-0.0313571538,
-0.074980231,
0.0345863607
],
[
-0.4452846964,
0.6369946683,
1.1829038037
],
[
-1.9351540113,
0.7585072003,
1.154934159
],
[
-2.8653994191,
-0.2742878454,
1.6782274243
],
[
... | [
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_5958"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2852/MD_5212084306693972080152852.json | null | {"dipole-moment": 3.6218, "electronic-spatial-extent": 1473.5654, "enthalpy": -422.521446, "heat-capacity": 32.789, "homo-energy": -0.24062, "homo-lumo-gap": 0.23202, "internal-energy-298K": -422.52239, "lumo-energy": -0.0086, "polarizability": 78.16, "zpve": 0.155424, "hash": "5212084306693972080152852024753454923719403513329348027166229304421537520148103499907256544283455772800086038434456956879447921213671254600209590152167859", "id": "MD_5212084306693972080152852"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6868043698470994984559350 | 6868043698470994984559350200900848702603913709051871372454763460098057046004193653227832819583651578255618434689742752429722838101631381280508271318199530 | 2025-04-16T16:29:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.917418 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9417407595889687741166474 | 941740759588968774116647444429215939262844704787840035500967012006680931359617187511803009215667402103238862293248777594484925033051032303622038554288263 | 5807401492128132394742591932279146095052016408934971332643969661490361409291167633101149739711079728068862710834755272199908832708181809989045458927951615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0362091976,
-0.0567098459,
0.3185390827
],
[
1.2319894404,
-0.0431220757,
0.2046676155
],
[
2.6877452576,
0.0262648221,
0.0923789064
],
[
3.1867316305,
1.4414347923,
0.4567254731
],
[
4.5854045377,
1.527850046,
0.5783071596
],
[
... | [
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_0081"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6740/MD_3666847610476875772456740.json | null | {"dipole-moment": 0.9375, "electronic-spatial-extent": 1248.7588, "enthalpy": -422.497537, "heat-capacity": 32.741, "homo-energy": -0.24646, "homo-lumo-gap": 0.28118, "internal-energy-298K": -422.498482, "lumo-energy": 0.03472, "polarizability": 78.4, "zpve": 0.156956, "hash": "3666847610476875772456740335253750860616176932113976489523955642213461866618693720703028003162000059582198832568016726617475814502022813977355465535242144", "id": "MD_3666847610476875772456740"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6868237428063595897155086 | 6868237428063595897155086361971813554972739661376239319748969683002195941426593372450075106232689993016746104176817701907878447083283456274075737765929180 | 2025-04-16T20:16:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.334487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3379521056235555118470217 | 3379521056235555118470217276403457446132473921727520645958666375597256979354389703987476466825499701654136691565260324505152363807552516135750998557935235 | 8854139166009249523999116223277215268871664236738867810088152378825995459008739555241807776326913128608661051984441622377533094590317226814399380536674153 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0438543747,
0.314015181,
0.0694822457
],
[
1.449320092,
0.1589055029,
0.0944940493
],
[
2.4511099939,
1.2582033141,
-0.35554703
],
[
3.2572788781,
-0.0226289626,
-0.655092366
],
[
2.0004240091,
-0.6971586256,
-0.9699730562
],
[
... | [
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_1793"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1720/MD_9433471696698528847081720.json | null | {"dipole-moment": 3.1183, "electronic-spatial-extent": 1081.5028, "enthalpy": -422.515362, "heat-capacity": 31.053, "homo-energy": -0.24063, "homo-lumo-gap": 0.32178, "internal-energy-298K": -422.516306, "lumo-energy": 0.08115, "polarizability": 75.08, "zpve": 0.156682, "hash": "9433471696698528847081720445733326395501251880149562391636545545465131415297406361737120254615174276841238340440704964654362827845192324074233364240591569", "id": "MD_9433471696698528847081720"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6868729293027097493341129 | 6868729293027097493341129909812929292698260505258964942464910460741275880179463968823220784388601500144394229818697303163024997510883893365911197264835072 | 2025-04-16T16:59:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.789906 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7237766093174357850490431 | 7237766093174357850490431538808292975757975844137208749334759582762163556047341495349144340755735757531828798023940158593274723903827596275338818218696586 | 8101047991339389931977424689032463414172488968004624800689113761227071064687205444581985870020210866170298062238014082140211717373814639706748368964915429 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.641352689,
-3.0769479782,
0.3798254856
],
[
2.5936933517,
-1.5595933112,
0.4941364423
],
[
1.1591211913,
-1.0202833608,
0.5127546125
],
[
0.4857584359,
-1.2482892526,
-0.7171141505
],
[
3.4930406352,
-0.7445007627,
-0.4627198983
],
... | [
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_4879"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1792/MD_7769264376094394319421792.json | null | {"dipole-moment": 2.7691, "electronic-spatial-extent": 1203.9667, "enthalpy": -422.49043, "heat-capacity": 35.946, "homo-energy": -0.2493, "homo-lumo-gap": 0.26689999999999997, "internal-energy-298K": -422.491374, "lumo-energy": 0.0176, "polarizability": 77.27, "zpve": 0.154185, "hash": "7769264376094394319421792072616525856044461239623244463839045186423950494728183348112944177701489737528758134421509517186618139985084758920386970076958829", "id": "MD_7769264376094394319421792"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6888180844965887241530640 | 6888180844965887241530640486510577873572125375115945168803111546228444885420436613849496536368460197633118950897947932659318479383501171794635977760788068 | 2025-04-16T16:28:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.224708 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4569099093913056632596531 | 4569099093913056632596531713347125770194288177393734557910195710037499289885605403316247643200166559249325128387054618041555424533155774890922868854220791 | 4145575401104083714304193852181528556023043584385132784703147504505480510800117311516914079791592390427944404582135772756031573874913310533451251725387023 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6667462775,
-1.5725958654,
-2.6129948553
],
[
-1.6271010238,
-1.6120009604,
-1.431250733
],
[
-2.7474604319,
-0.5315925233,
-1.3185625779
],
[
-2.2118080425,
-0.0822274099,
0.0558175207
],
[
-1.0867097577,
0.9866026824,
-0.0374673597
... | [
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_4100"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9099/MD_7536439995184256186449099.json | null | {"dipole-moment": 2.2117, "electronic-spatial-extent": 1052.585, "enthalpy": -422.54524, "heat-capacity": 33.439, "homo-energy": -0.24403, "homo-lumo-gap": 0.21735, "internal-energy-298K": -422.546184, "lumo-energy": -0.02668, "polarizability": 75.65, "zpve": 0.155524, "hash": "7536439995184256186449099642138543153672745393977887948358684783241109715002640683081478963546493374714313551623581138657571633574972336369053368515150987", "id": "MD_7536439995184256186449099"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7008458381166402217364258 | 7008458381166402217364258530848429793641387112121437454087791009599150840704487707879237761385096692961764341841397205923232944890228909206440134686443991 | 2025-04-16T16:08:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.41936 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5623286886740263083842398 | 5623286886740263083842398263890988067468062981088631015851902444829594734045500056299895283026078427097065245703123224156393692282727954634157263506958175 | 8306229643906857028058503031267370126704934672350643318484419687064908523102078116042243526657803016828714246742405897754961849141249115025234716699303022 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8846895375,
-0.7693361564,
-0.3171815933
],
[
0.5767695641,
0.6531484894,
0.1772628558
],
[
1.7110279088,
1.6295932306,
-0.0914659015
],
[
1.5907190139,
2.6004387113,
-0.8081313438
],
[
2.969722242,
1.3297994939,
0.5694460057
],
[
... | [
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_5860"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3732/MD_1240033211554485278593732.json | null | {"dipole-moment": 4.4067, "electronic-spatial-extent": 2144.0266, "enthalpy": -422.508082, "heat-capacity": 36.376, "homo-energy": -0.25382, "homo-lumo-gap": 0.20517999999999997, "internal-energy-298K": -422.509026, "lumo-energy": -0.04864, "polarizability": 84.96, "zpve": 0.153129, "hash": "12400332115544852785937320723082087868549732173672907252251597429709332083450642137334435980743451931511834375217040961280134724979897949228695685647650469", "id": "MD_1240033211554485278593732"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247404398844014457154320 | 12474043988440144571543204285575959133679420060067572707846987914641742920824677137423579354173254459371302019191224943226923800120264330864522755968965134 | 2025-04-16T16:54:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.665568 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1203150390833683630923742 | 12031503908336836309237425907352548257941997012623540089735688847751765317598224699338992520774980335827877313281673828591451271781424819331396323572742507 | 2021358208987928448567146163512856276332204479098488026806647227106827477568825300876772184046018968633378198921237352982633661694683206797604619089830770 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6055495965,
-0.0377893373,
0.0597355923
],
[
0.2026742981,
0.1171296429,
-0.0620893561
],
[
-0.3926422513,
0.7062370798,
1.0566995272
],
[
-1.9085555352,
0.9588250241,
0.8728778207
],
[
-1.7035037395,
2.4774861062,
1.1093452952
],
[... | [
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_5764"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7438/MD_2242599611188325647907438.json | null | {"dipole-moment": 2.6906, "electronic-spatial-extent": 1097.6992, "enthalpy": -422.52485, "heat-capacity": 31.835, "homo-energy": -0.23796, "homo-lumo-gap": 0.21651, "internal-energy-298K": -422.525794, "lumo-energy": -0.02145, "polarizability": 75.67, "zpve": 0.155947, "hash": "2242599611188325647907438084073643367947585125263116928181551110540761157936383024749599818402974483505302393793378256200052719862261878880668573645178643", "id": "MD_2242599611188325647907438"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247423832131423239107468 | 12474238321314232391074681661086757438858188437540113660698365323192958755184058327588833909168025102410339628137166594351371466935438309447870619218160155 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.623309 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1319262557677501048644018 | 13192625576775010486440187605794224191192642073833498165549871250175756188011355851510656591795397717193925052682225181164938589352611298433010897991515821 | 7748234614585671524159511899350958598013845072445075495317323248049528278613298079107648954243857198467741010089829019220396767563808875206569280115899248 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.455829023,
0.8527673778,
-0.0512313933
],
[
-0.720353422,
0.8460287886,
0.7274284606
],
[
-1.3622519281,
2.2379971429,
0.7455700598
],
[
-2.3717299097,
2.3273169176,
1.9733054788
],
[
-1.4845634419,
3.4634062415,
2.5526431036
],
[
... | [
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_2894"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7564/MD_9246559633398558792897564.json | null | {"dipole-moment": 2.1627, "electronic-spatial-extent": 966.2204, "enthalpy": -422.526747, "heat-capacity": 30.86, "homo-energy": -0.25167, "homo-lumo-gap": 0.31687, "internal-energy-298K": -422.527691, "lumo-energy": 0.0652, "polarizability": 73.89, "zpve": 0.158296, "hash": "9246559633398558792897564889265121801881365859835966063877219868494292427164387703332834762858317082358831622103172159967235881940554948636638459862110609", "id": "MD_9246559633398558792897564"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247490188257809155749147 | 12474901882578091557491473085996224000017870944739683663794385962039120805261281480186647125261881195617845353631379839273653533655913764926359339652278861 | 2025-04-16T18:46:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.98561 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1179594566659723252305825 | 11795945666597232523058257803958809822160056149098362364259082758845274324328331547780555503915852084680909016999712380599836478324924479892683215162440362 | 1280979802419100810315204531556927809634134825521766059884123073981962074625356516366590093151640707832640150522972646291093693743345642103707091844305651 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1355071619,
1.2674811658,
-0.0112353152
],
[
0.931889398,
-0.2413844853,
0.0419659656
],
[
1.7759217308,
-1.0199160233,
-0.9747590681
],
[
2.9105500128,
-1.2189109228,
0.025284303
],
[
1.7888336704,
-0.9701713079,
1.1196039193
],
[
... | [
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_2840"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3264/MD_1805352600525410050053264.json | null | {"dipole-moment": 1.4857, "electronic-spatial-extent": 1110.9638, "enthalpy": -422.501703, "heat-capacity": 33.097, "homo-energy": -0.23124, "homo-lumo-gap": 0.29355, "internal-energy-298K": -422.502648, "lumo-energy": 0.06231, "polarizability": 74.7, "zpve": 0.156199, "hash": "1805352600525410050053264737327168053733956753665173634253397628660369728754542450253336297682382988830921244740897780767011566246984913604567486460101531", "id": "MD_1805352600525410050053264"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247144156625397928367539 | 12471441566253979283675391284154043111100262028853305659132587569329571443806124344337856875531790573659234375114561810915176231978750640861724286892522045 | 2025-04-16T17:10:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.503152 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5162049491098997160947058 | 516204949109899716094705865554533780389440874159033211203662140993247685620478367127636757847857591998510681194980109567170161231755238584418722306016157 | 8140272233967519686489588301825873010839783643285613837727261452698646588602276159466870935047103746408845245465786207120883967688460530310677422041587572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.0159970926,
2.4531580413,
0.9514450918
],
[
1.9439158243,
0.985693472,
1.213393761
],
[
0.8155283922,
0.4674027176,
1.9551400448
],
[
1.1326509913,
-0.1067138513,
0.672353562
],
[
0.0798606482,
-0.2134402361,
-0.3792193519
],
[
... | [
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_1943"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7044/MD_1047547837514199692627044.json | null | {"dipole-moment": 0.9152, "electronic-spatial-extent": 1066.6307, "enthalpy": -422.482315, "heat-capacity": 35.175, "homo-energy": -0.22142, "homo-lumo-gap": 0.28878000000000004, "internal-energy-298K": -422.483259, "lumo-energy": 0.06736, "polarizability": 75.42, "zpve": 0.153645, "hash": "10475478375141996926270443410963818119159335464079546615465296711076713918236715919154356848624643567598638766710340731933604380478998235874360588806221253", "id": "MD_1047547837514199692627044"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1247630068454225266495223 | 12476300684542252664952238327471164465982579765223337425576674389375875402035645753714008358546427439885910408064130649898808775489180341873400582065897931 | 2025-04-16T16:10:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.083236 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1129141310114141642630258 | 11291413101141416426302582186975794083092817604878710341595010566826538040520615198398573739924064225233115326724704445439486829046792676587293870812487403 | 12489726888306625938770053898046921115906068342013997628590062143031012980152536251921307238674939196727821448073999250268982070679884834871076648529562908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0192167219,
-0.038308036,
-0.0691921214
],
[
1.5178293308,
0.0394755433,
-0.0447561059
],
[
2.1959403979,
-1.1404135491,
0.4573633189
],
[
3.3893574427,
-0.5667296309,
-0.1499073833
],
[
3.6468386786,
0.6365765618,
0.7751052483
],
[... | [
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_2231"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7516/MD_3787674000627184678227516.json | null | {"dipole-moment": 1.2124, "electronic-spatial-extent": 905.4906, "enthalpy": -422.544522, "heat-capacity": 28.834, "homo-energy": -0.24139, "homo-lumo-gap": 0.32675, "internal-energy-298K": -422.545466, "lumo-energy": 0.08536, "polarizability": 72.99, "zpve": 0.159093, "hash": "3787674000627184678227516596650992739065597340137384650790858673104030989174041865589201100921851825192852876960908884116613303779706952839061255637772362", "id": "MD_3787674000627184678227516"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1248932578855769062460241 | 12489325788557690624602417617260513429348137738215209883219953964664337367198459937071625407767282347229414969727759985910689961756377472248684731818829464 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.785089 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6404732529139716899786344 | 6404732529139716899786344549797476534025209568722738794270773538396074962597259096993439651295555301427635987598468488974100885612161303955325248806868362 | 4438915718743106017234367045421531900810039959525575035766686624181336125693933639525599474628718782358806414374040164579189095534588327972169018689484141 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3398235078,
0.7380341352,
-0.0303994946
],
[
0.3462041402,
-0.1118112427,
0.5234424905
],
[
-0.9269230195,
0.6553077884,
0.8937604416
],
[
-2.0050924734,
-0.2286668899,
1.5254913694
],
[
-3.1644968103,
0.5233175454,
2.2475661139
],
... | [
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_5944"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6867/MD_4900724150775083271946867.json | null | {"dipole-moment": 2.4075, "electronic-spatial-extent": 1339.9109, "enthalpy": -422.489511, "heat-capacity": 35.423, "homo-energy": -0.25219, "homo-lumo-gap": 0.2745, "internal-energy-298K": -422.490455, "lumo-energy": 0.02231, "polarizability": 77.38, "zpve": 0.15452, "hash": "4900724150775083271946867492200407295101769864252032477450546979455198993746057688041398908200624668933911957294253244604364765089775584175367486083628924", "id": "MD_4900724150775083271946867"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249132253193205534978903 | 12491322531932055349789034774265535803514620265120274900839373023176788008037389480846216685927396603524139734603974466080465220499248455034954819782301140 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.53196 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6887173696132179803530956 | 6887173696132179803530956430697982927325182337285615943108929345667887943133321946482880822578345559951283343477448647336409759708001368319701331299946854 | 3243079696497433128833279527250011053128950994326899183164525891387090498779956992268419652304117885149136628186072958753190658423657370002580668842103147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.408714591,
0.0722800181,
-0.1357606564
],
[
0.002168258,
0.1308704638,
-0.054104035
],
[
-0.4599927456,
0.58340475,
1.1964123582
],
[
-1.9963879485,
0.545004674,
1.164694037
],
[
-2.5495937815,
1.1127074387,
2.3879862754
],
[
-2... | [
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_5902"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9392/MD_6757446976259509485669392.json | null | {"dipole-moment": 3.6265, "electronic-spatial-extent": 1388.3436, "enthalpy": -422.514761, "heat-capacity": 37.354, "homo-energy": -0.23956, "homo-lumo-gap": 0.22394, "internal-energy-298K": -422.515705, "lumo-energy": -0.01562, "polarizability": 79.05, "zpve": 0.152364, "hash": "6757446976259509485669392271236072816689148308779380604742602584271798383338567529375423132668199723951898546955459497356594517840662630156362513421604178", "id": "MD_6757446976259509485669392"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249374384941626018921029 | 12493743849416260189210297512409615726690189385965773448116935628272712520631717855941468747895520304392646163081842916712470251504848529835883090416707864 | 2025-04-16T15:45:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.033684 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4339253282983586027767091 | 4339253282983586027767091209448271327465716125480278717538883481469725077342414717657657482102007238125611476196059131176291389845036217692254281914161576 | 8008130100224690842055729651957090288643542058171629832429604638361261764448668179392482833537265868181816441042494560977859096077833420257470752586245235 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0698285577,
0.1388410063,
0.1866154302
],
[
1.5020098568,
-0.2118402247,
-0.1223548751
],
[
2.00555084,
-1.1804746533,
0.7748665788
],
[
3.0041996624,
-1.9345784145,
0.0591018828
],
[
3.3534098611,
-1.0356829072,
-1.125647646
],
[
... | [
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_2453"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4601/MD_3912111808975077524714601.json | null | {"dipole-moment": 1.027, "electronic-spatial-extent": 907.6879, "enthalpy": -422.543046, "heat-capacity": 28.723, "homo-energy": -0.24267, "homo-lumo-gap": 0.32697, "internal-energy-298K": -422.54399, "lumo-energy": 0.0843, "polarizability": 73.24, "zpve": 0.159185, "hash": "391211180897507752471460183662684102102202706889607515414506098869195331618978131768247772510927429342940814124949586592742967086623890156839988137449726", "id": "MD_3912111808975077524714601"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249383449263757554095997 | 12493834492637575540959971232551077727858088729299201067853894977552776327679690071899657061169518552737816331002351896518909991775241129931931271399548662 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.851839 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9267603536513707050611545 | 9267603536513707050611545317879923397809839374416523066338784099386324963370624134713970376228524778686584078822428369140179557052423077066870934750977232 | 6876920673580865420376150263158914472912694679223132135562852620188074153383517575751843425005289242834668820562215502984114064027111682606998001267890195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4174644477,
0.583021046,
0.0464607712
],
[
0.8760440077,
-0.8483246363,
-0.1282906
],
[
1.9623089367,
-0.9468292426,
-1.1116955535
],
[
2.825952486,
-1.4635355333,
-0.0954141032
],
[
2.363252965,
-2.7634699582,
0.4694464611
],
[
... | [
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_3937"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4619/MD_5615487472035587783994619.json | null | {"dipole-moment": 1.3685, "electronic-spatial-extent": 981.0498, "enthalpy": -422.498074, "heat-capacity": 30.251, "homo-energy": -0.23308, "homo-lumo-gap": 0.29179, "internal-energy-298K": -422.499018, "lumo-energy": 0.05871, "polarizability": 73.83, "zpve": 0.157941, "hash": "5615487472035587783994619598057649500726991178835019122863124149337649065480573295217196330691788085914521227937093586079228983936469933970431121510787284", "id": "MD_5615487472035587783994619"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249545971210096115999012 | 12495459712100961159990127137863573881989418468025313073129207761147300397635019977116303912154388651654360540717315922417284440525381572941832178775568282 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.83475 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9071605087988559081511896 | 9071605087988559081511896363216678489939640780938340648466695997104384047125038180580084472565470526491058455544973495453981162212958071497886579125227564 | 7012159408754633429728075851271668966464343026121744480819399327979910683402205896776704169724189544112717829480596450059918952437707732126140452232678586 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3018137829,
-0.23991353,
0.3715951994
],
[
-0.8251610847,
0.4443104954,
0.8595240436
],
[
-1.1497494962,
0.3179629579,
2.3792350623
],
[
-1.2855423231,
1.8561010955,
2.4731001566
],
[
-0.7356624404,
1.999166488,
1.0041118862
],
[
... | [
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_4013"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1299/MD_9630305394067187844311299.json | null | {"dipole-moment": 0.8841, "electronic-spatial-extent": 1195.3721, "enthalpy": -422.495736, "heat-capacity": 31.549, "homo-energy": -0.25715, "homo-lumo-gap": 0.32197, "internal-energy-298K": -422.49668, "lumo-energy": 0.06482, "polarizability": 74.94, "zpve": 0.156477, "hash": "9630305394067187844311299841139949623773974592145330864400988935168402230784257941012948296555124009661646558760588000771261472891557589466661985561040557", "id": "MD_9630305394067187844311299"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249591159553230682774853 | 12495911595532306827748537555259643019986588014095184622070940854528448651857165313381156826128728870957589844928530008116014906584068935890087449801843892 | 2025-04-16T22:03:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.565104 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3658590886843509591348304 | 3658590886843509591348304569912420890768903230526900334884701977121319279080035739612668668549054105584189777633064533706046996840994809866226143936796093 | 3306997020125697538402078993599112130089235582503373916162676460365641647627920242031503616239210574230202799410198573206737390345391721800783317371005375 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1254015857,
0.4208046543,
-0.6073223101
],
[
-1.4865663912,
-0.8643968695,
-1.1101342641
],
[
-2.0478946189,
-1.9342160643,
-1.0050433764
],
[
-0.1272817417,
-0.7055445297,
-1.7110045903
],
[
1.1260870559,
-1.3863941386,
-1.1508897855
... | [
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_1107"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0457/MD_4207054068456842085600457.json | null | {"dipole-moment": 3.583, "electronic-spatial-extent": 1185.5641, "enthalpy": -422.519774, "heat-capacity": 33.635, "homo-energy": -0.22829, "homo-lumo-gap": 0.21711999999999998, "internal-energy-298K": -422.520718, "lumo-energy": -0.01117, "polarizability": 77.39, "zpve": 0.154608, "hash": "4207054068456842085600457028401234746134285601795018236483444175026501808541010401768998312429678775483569964746936907160398631824616177847874590451075771", "id": "MD_4207054068456842085600457"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1248046078149723689648140 | 12480460781497236896481409042080012931595203852941413759423135973397330387227267522695813288296418137671496748705420905493518687202369730801364993382051768 | 2025-04-16T16:46:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.373835 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5031832529179361606738147 | 5031832529179361606738147674368593837363508483535700267071853503149494608893951677855126589361003805835064993394796847254114857133970983750401504495340301 | 9450902439740364158100817749929176292660021490749646274353089395602931484576820683765087331550451502968079876812790679899406108823669419323138424529919343 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.042231757,
-0.145560857,
-0.213717602
],
[
1.4338394277,
0.0896518307,
0.074056754
],
[
1.9380993061,
1.4593732418,
0.6170607304
],
[
3.2241397063,
0.7563926526,
1.1609973486
],
[
3.5779215279,
1.4308449315,
2.4768905756
],
[
2... | [
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_2928"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2431/MD_4795023674677922983622431.json | null | {"dipole-moment": 0.7305, "electronic-spatial-extent": 1019.6477, "enthalpy": -422.516631, "heat-capacity": 31.161, "homo-energy": -0.22908, "homo-lumo-gap": 0.30122, "internal-energy-298K": -422.517575, "lumo-energy": 0.07214, "polarizability": 74.51, "zpve": 0.157413, "hash": "4795023674677922983622431879268340486155294502820704962863083451728942140181530097413478998874578048077086671662994673831944587040253018640723715889590661", "id": "MD_4795023674677922983622431"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1248188776053303257466531 | 12481887760533032574665310769925691026696060116977478278974307457703003196553897240664608151089378053931479513535996025937540008361385994845709912845792319 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.637069 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9378434506846822110725533 | 937843450684682211072553380543198054124364091812503542804525359977743468705731973203125029213336467078507809219011436547689859876678678986731970300427989 | 8573699552958943633708428704058209776990173633879986848856562262304546071028015263487572492636809661397204755642003431953759931779418950885229920969437687 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8277958442,
-1.918719227,
-1.4265331822
],
[
0.5136247981,
-1.4538370759,
-1.7203517389
],
[
0.3565475868,
-1.1438437977,
-3.1967105294
],
[
-0.8631601476,
-0.3791907234,
-3.6490761724
],
[
0.4209329961,
0.362090775,
-3.3828174963
],
... | [
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_3178"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2692/MD_9827991065037617889562692.json | null | {"dipole-moment": 2.8359, "electronic-spatial-extent": 1127.7463, "enthalpy": -422.561372, "heat-capacity": 31.802, "homo-energy": -0.24939, "homo-lumo-gap": 0.23251, "internal-energy-298K": -422.562317, "lumo-energy": -0.01688, "polarizability": 74.56, "zpve": 0.157337, "hash": "9827991065037617889562692080916372267121839914976385024055055837553584265611256545698529508286640877990208061796305083138794209556037169473828894455635615", "id": "MD_9827991065037617889562692"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1248229637881881761486449 | 12482296378818817614864498284269370420995454803615632406600582744039937241460675578032118036723366902545467426660578310564284095533878697666240326540338406 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.68946 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3126127357080413773967220 | 312612735708041377396722045756398092439848847179048092804818133825050767477132418430425951907099234044474751582278390338333350959628745983367910970643004 | 13165260717267833840031182709623491134672670729684204151360652649078486408664708047262962786551007970257592456060361008782252934100894208022215135178503411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2594922923,
0.2787824577,
0.1315218278
],
[
0.0691154352,
0.2188168622,
0.0888471571
],
[
-1.0989298697,
1.2100050299,
0.1642968133
],
[
-2.0230186834,
0.1068547575,
0.0867626227
],
[
-0.9799323422,
-0.9003159159,
-0.0240296206
],
[... | [
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_0692"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4803/MD_1065353374687388115114803.json | null | {"dipole-moment": 1.0798, "electronic-spatial-extent": 1330.6468, "enthalpy": -422.525232, "heat-capacity": 31.143, "homo-energy": -0.252, "homo-lumo-gap": 0.22119, "internal-energy-298K": -422.526176, "lumo-energy": -0.03081, "polarizability": 76.81, "zpve": 0.156361, "hash": "10653533746873881151148035536545401061198591199751684207409223482725525871110684822817531974626987766907115622708537729793796875554216988870877041048482300", "id": "MD_1065353374687388115114803"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1248589730073519072507194 | 12485897300735190725071945127451755958467724826742690982516807171680403223843487903512431922931934843012982097635761422509677361459880156245293067446720397 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.481791 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9211525793084000322293036 | 9211525793084000322293036610939817537234510235159719025119405581485833621413976720661857683909265913357756943424366025979805394674593686498046921073024666 | 552257394545332341877888279695149992625542717411618600544979470225804339356773187650555761574568178158367272304431857964191218503871494648606842451095916 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5026789018,
-0.8138271622,
2.9672254385
],
[
-1.3721044327,
0.0435600779,
2.094711522
],
[
-0.8995845518,
0.6758365032,
0.8232236095
],
[
0.4948812897,
0.6703462841,
0.6869043951
],
[
-1.44561759,
1.5836854331,
1.9046471806
],
[
... | [
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_2930"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1637/MD_5499068286671606663421637.json | null | {"dipole-moment": 2.3351, "electronic-spatial-extent": 1069.9259, "enthalpy": -422.483201, "heat-capacity": 32.047, "homo-energy": -0.23491, "homo-lumo-gap": 0.29912, "internal-energy-298K": -422.484145, "lumo-energy": 0.06421, "polarizability": 74.79, "zpve": 0.15647, "hash": "5499068286671606663421637993166419938994469413617574923492870892605327804304454238175981648925210881458134424601983563723013655324697215046919213783334376", "id": "MD_5499068286671606663421637"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7028923742453585370640306 | 7028923742453585370640306457670132558582087805465481939243539460375389748586936980330268538059087651270387364181622512514694548420042943680881490885437118 | 2025-04-16T15:44:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.362842 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9798333218609068056699210 | 9798333218609068056699210680234769835885652456269007095002478560430852833680557580531602282105062912655783567397443064479977142687572573865338150165026094 | 3607953318610227043516915971862416201312222603447170015982907816805761514879982613186002678514346510473730025768206306453715501688007962510928267086917708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0958931593,
0.2138169101,
0.4358995821
],
[
1.0817879341,
0.0869417171,
0.2311172422
],
[
2.5113870535,
-0.0888336861,
0.0101998848
],
[
3.1650873792,
-1.0284449988,
1.0426508785
],
[
4.6605174971,
-1.1993834638,
0.8027676493
],
[
... | [
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_0088"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7400/MD_1181191568242331632117400.json | null | {"dipole-moment": 0.9205, "electronic-spatial-extent": 1662.1708, "enthalpy": -422.511394, "heat-capacity": 32.958, "homo-energy": -0.25693, "homo-lumo-gap": 0.31291, "internal-energy-298K": -422.512338, "lumo-energy": 0.05598, "polarizability": 77.57, "zpve": 0.156164, "hash": "1181191568242331632117400898795253197957522470678205217337857367459026229093989364775221821924900834558724584640702234234118031949352613225908329814164798", "id": "MD_1181191568242331632117400"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7019118742528501356793210 | 7019118742528501356793210141145786504292135811076122757301710761740873327952296953488251753934666060082199598375325863079132580249077587137850256217147311 | 2025-04-16T18:07:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.565449 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9487241906518572015479539 | 9487241906518572015479539842175879093647373450006264456165449091059678279168742200615366106725230545817634813609920804812127879665204467614858506950547514 | 8241845732271654104822637581593327550433885153400439517478431069906651488418627682944700314436125112406039272518012818851359150733820254028194729113422386 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0763933022,
-0.0212337676,
-0.084839333
],
[
1.4235932825,
0.0262269925,
0.0648924119
],
[
2.1159359672,
-0.7442497074,
1.2026669811
],
[
3.5249650436,
-0.3472977111,
0.679998936
],
[
4.6733855892,
-0.8509615206,
1.2996036811
],
[
... | [
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_2263"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3172/MD_3428554320268193654763172.json | null | {"dipole-moment": 2.2299, "electronic-spatial-extent": 1008.7605, "enthalpy": -422.560812, "heat-capacity": 32.394, "homo-energy": -0.23718, "homo-lumo-gap": 0.24157, "internal-energy-298K": -422.561756, "lumo-energy": 0.00439, "polarizability": 75.2, "zpve": 0.15699, "hash": "3428554320268193654763172376251622880632940485350639435337513464980654908892530005045603406280969043969081814108962888309789884603331069396434237849960374", "id": "MD_3428554320268193654763172"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7019749015108866835789380 | 7019749015108866835789380271432131674942348049689780144431009820995158103713551802119921623337241737049862556009319125521747542982128596689036269500520516 | 2025-04-16T18:30:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.191256 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2365404866792563755219215 | 2365404866792563755219215354710459406194345480506739029775247441255161663490318964394493224630673138724887237771751401103498752443374136144905611101848640 | 9647197312550141426971843389227252260180671871708397058684286039280911652634072725096291232241679671978105784773862855663198853726678139692044752882759372 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6061366607,
0.6197142382,
2.5006792014
],
[
-2.6437159842,
-0.2056518632,
1.225301391
],
[
-1.6091501093,
-1.2223904332,
1.2702694286
],
[
-0.9585877349,
-1.2303200927,
-0.0181259002
],
[
-2.0481681277,
-0.7513118269,
-0.9803153722
]... | [
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_4179"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8043/MD_1340633550762393788838043.json | null | {"dipole-moment": 3.6118, "electronic-spatial-extent": 1008.585, "enthalpy": -422.583771, "heat-capacity": 30.186, "homo-energy": -0.22587, "homo-lumo-gap": 0.20911, "internal-energy-298K": -422.584715, "lumo-energy": -0.01676, "polarizability": 74.5, "zpve": 0.158504, "hash": "13406335507623937888380435454336030042801248654986862130506301790916646559258329517237033971334187008596338765008812559411129648163380374377869166065139521", "id": "MD_1340633550762393788838043"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7006430826943640984700033 | 7006430826943640984700033314425976612548147893966822399406432972616053935764146106863335507076013146438996005176449804582600425845744221427795086963517464 | 2025-04-16T21:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.087272 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2038526711956316839686373 | 2038526711956316839686373872263353000957331756457536457445847732698787983235212342369420534233974516658864628666966130833980230352131244585819413610665077 | 10228295637674061490567056122185955111009155218614563784477816309541633754470812036015308578560460806771253883786762685804859706518889495213365187462880251 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0337971829,
1.70428615,
0.3211518296
],
[
1.1490304782,
0.7901585786,
0.2066308968
],
[
1.4389050855,
-0.4982679766,
-0.5646213322
],
[
1.959563657,
-1.175498753,
0.5792031217
],
[
1.8214468478,
0.0431513835,
1.3740348726
],
[
... | [
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_1749"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1595/MD_1228507505873003798481595.json | null | {"dipole-moment": 1.7337, "electronic-spatial-extent": 971.3944, "enthalpy": -422.506771, "heat-capacity": 29.929, "homo-energy": -0.21339, "homo-lumo-gap": 0.28451, "internal-energy-298K": -422.507716, "lumo-energy": 0.07112, "polarizability": 73.93, "zpve": 0.158324, "hash": "12285075058730037984815953944971966792037876372408869915730353129318179323041926495324551194495463618076513078478761190958888827577797815499872639655054599", "id": "MD_1228507505873003798481595"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7007451262046951278082600 | 7007451262046951278082600894264532296137510244711902929947464564889956853371223905594828832430386366876894104750116068069804252663639303697407906969350154 | 2025-04-16T17:26:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.803367 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1298144546272223567987741 | 12981445462722235679877411515690793345576020624901897199162495178305533694674273814596187041479609333812846923409186436407451406110777085307225105972235635 | 7741733053586849727959612995866100744378670848251062550570778247107355908850548085130555057267704724914818056423824553394557606467345519775614573332236708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.796186692,
-0.3732643519,
2.6426852982
],
[
3.1255075387,
-0.8636768415,
1.2179840185
],
[
2.5848327346,
-2.2740960054,
0.9699270574
],
[
4.6490918605,
-0.8467242387,
1.0785268059
],
[
5.3298137579,
-1.8285557459,
0.9242594419
],
[
... | [
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_1176"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0404/MD_7818475162451609092570404.json | null | {"dipole-moment": 3.3835, "electronic-spatial-extent": 1236.6367, "enthalpy": -422.525534, "heat-capacity": 38.877, "homo-energy": -0.24558, "homo-lumo-gap": 0.22108999999999998, "internal-energy-298K": -422.526479, "lumo-energy": -0.02449, "polarizability": 77.35, "zpve": 0.151785, "hash": "7818475162451609092570404028059188026927042712782462646707516728626300870483403219389217556369449192718371584373176813310077410648427366254000150311521747", "id": "MD_7818475162451609092570404"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7014632633052445495174209 | 7014632633052445495174209802518680889514959080141997737928273129318384564434000427974851072893198824513078779995095331964079015396222367425951627165196384 | 2025-04-16T17:19:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.846189 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9366402530022088880564614 | 9366402530022088880564614749711366477337329905930576374325423007041705779135516185964933483861338508860661483352919808117852231657701460088137654447819820 | 11196897054855816216646487297971587551630049620465969283512216928279571581711931845383506066875459026639336287912777188764924992408378538312127086526263772 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7637092072,
-1.0154438453,
-1.6024225697
],
[
-0.2274690575,
-1.032632441,
-0.5847840032
],
[
0.2900442028,
-1.7951838489,
0.6296347744
],
[
-0.0527044174,
-1.597787256,
1.7666095233
],
[
-1.4630725722,
-1.7440469029,
-1.1625815666
],... | [
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_1350"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7329/MD_7366199963068679171927329.json | null | {"dipole-moment": 1.7349, "electronic-spatial-extent": 1315.7964, "enthalpy": -422.566665, "heat-capacity": 33.092, "homo-energy": -0.24077, "homo-lumo-gap": 0.20768, "internal-energy-298K": -422.567609, "lumo-energy": -0.03309, "polarizability": 77.86, "zpve": 0.155902, "hash": "7366199963068679171927329231757661065328229498703804904936118360537105605872095752519492048882377499329507886868052051623386497021670680364573811401570215", "id": "MD_7366199963068679171927329"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7017554182374290007256134 | 7017554182374290007256134530775724252029031642815997963507552405953794043980241076986560000293619696377943794633059805901413025696417337991017646161820141 | 2025-04-16T17:29:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.03704 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3111534556073423150756660 | 3111534556073423150756660805906972926475732084969894808051708269804545921307009302449215180149631541536322086037710698717428744360533208994739447953610318 | 11896615361630538569798924815086998227820689697501600481604591852806387550472150673077420912397939342737552612940373277440027953194049953995540131407213952 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.7559586567,
-0.3264656607,
1.6139275868
],
[
3.4746247844,
-0.5334990195,
0.867367848
],
[
2.7154063999,
-1.7239159091,
1.1183899502
],
[
2.0967042755,
-0.4544225623,
1.350800357
],
[
1.3932501075,
0.1345478226,
0.0836181626
],
[
... | [
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_1946"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8037/MD_5784397837237788383248037.json | null | {"dipole-moment": 3.0519, "electronic-spatial-extent": 1022.0299, "enthalpy": -422.504189, "heat-capacity": 31.786, "homo-energy": -0.23814, "homo-lumo-gap": 0.31999, "internal-energy-298K": -422.505134, "lumo-energy": 0.08185, "polarizability": 74.37, "zpve": 0.155848, "hash": "5784397837237788383248037004382713624005033102948696892985219558404334078362747427982980495381178609500191603738429881996712523085635165667951075188521860", "id": "MD_5784397837237788383248037"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7029671080307199349011426 | 7029671080307199349011426584004219257423504884450460507335025114230318024981069277122859914028032599770538745850548948933034533508908807332701038163743930 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.886217 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5658772038009811433255223 | 5658772038009811433255223600952907457264321500672967202272563813570186872426897802991375072196807521745465289082217600815330914139917800814841363892546278 | 2167368249493461594405162074324972852520006733057449784219431496483291772444475060760455490098954711031066728495774394730113360366929203546758088336509317 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8193497452,
-0.4021308669,
-1.3356145724
],
[
-1.9760227236,
-0.1834564439,
-0.1002654046
],
[
-0.7211997472,
-0.9620236758,
-0.1489986455
],
[
0.0407077392,
0.1721080129,
-0.0366912417
],
[
1.2284368291,
0.2546420212,
-0.0049984625
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3529"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5966/MD_7752236174919552919955966.json | null | {"dipole-moment": 4.2026, "electronic-spatial-extent": 1115.383, "enthalpy": -422.57009, "heat-capacity": 31.809, "homo-energy": -0.26271, "homo-lumo-gap": 0.27511, "internal-energy-298K": -422.571035, "lumo-energy": 0.0124, "polarizability": 74.97, "zpve": 0.156957, "hash": "7752236174919552919955966186290191598717605825208084078640901899173678226160287673101217595201044084468941278667053428753053172987056849227128494960764899", "id": "MD_7752236174919552919955966"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7000284875905349879156317 | 7000284875905349879156317748876819407192776548757029023747781604031807224990439225535525977643786086686539756516264038563001125244713770193543489661875143 | 2025-04-16T18:13:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.234295 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1291527399178498317673016 | 12915273991784983176730164867251990577869273106623028745414933884245188023148899900178530531554996004454857521614548764193201596031931591097051042514159496 | 11219172283979973346110959962600660552336393968822218006328667017396884379148012998532698748939650575442758108606669227161583482464591013894360141420720902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5649793651,
0.3535524954,
-0.0888489574
],
[
-1.9110971969,
0.3738939108,
0.3227864699
],
[
-2.9038576519,
0.2762498069,
-0.8864559956
],
[
-2.6335875407,
1.7947988377,
-1.0826563907
],
[
-2.5945512633,
1.7946943658,
0.468281439
],
... | [
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_3077"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6662/MD_1013427697563098668856662.json | null | {"dipole-moment": 1.7377, "electronic-spatial-extent": 1021.0894, "enthalpy": -422.512388, "heat-capacity": 31.547, "homo-energy": -0.23984, "homo-lumo-gap": 0.31925, "internal-energy-298K": -422.513332, "lumo-energy": 0.07941, "polarizability": 74.22, "zpve": 0.158189, "hash": "10134276975630986688566620129066284999069234101549992665663568618287707853638130046080652635662156138684637858743850903705009208108870618264174919965641295", "id": "MD_1013427697563098668856662"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7000601150708837060112493 | 7000601150708837060112493853268789811699909558306995494284138787332959446129393379643308463043635156481210665582965050422977877002815634797019935947701626 | 2025-04-16T18:04:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.051145 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1479632679307629059704734 | 1479632679307629059704734048907348921039854554143999382148991553060743588223065600276116932438779207213383346632187756474675182182666720299688827620766052 | 8103080188444045627852950256341295202168657989713643961382943969098785206964131318986045292735859212101425117154601968955282215229545171673756577628499042 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2784212454,
-1.752574907,
3.95138644
],
[
-1.4578254633,
-1.4575041696,
3.0770275527
],
[
-2.6709432533,
-2.0695852422,
3.104077022
],
[
-3.5119086225,
-1.5346236879,
2.1787956608
],
[
-2.8155157931,
-0.5546786564,
1.5467202518
],
... | [
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_0067"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7140/MD_8229158358785967081437140.json | null | {"dipole-moment": 1.7976, "electronic-spatial-extent": 1437.5101, "enthalpy": -422.573529, "heat-capacity": 33.768, "homo-energy": -0.2177, "homo-lumo-gap": 0.24044000000000001, "internal-energy-298K": -422.574473, "lumo-energy": 0.02274, "polarizability": 77.62, "zpve": 0.156503, "hash": "8229158358785967081437140324293585397925967193053193323534139261290682804495299826398807462032986458619604812604166376484249646569911785696361003107521270", "id": "MD_8229158358785967081437140"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7000256288289449014635606 | 7000256288289449014635606800598276700921439318032287848079134088533682394606615000833752596339143478295205268656731549780305725747935260513950811350435607 | 2025-04-16T16:06:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.374842 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1009657755330864664078356 | 10096577553308646640783565265097917657081831238050406006116693390405585423641229260383862058938612537258802284690794621879430538367081415553123531506332569 | 13169922572412698519587763929532569203693762011997019979117999080291702948511090079828500443603198907917346562742142185361914608466980753737309772278428448 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6034105544,
0.9568196163,
-0.788254072
],
[
-0.0429552439,
0.0509683704,
0.1124011117
],
[
1.3795959903,
0.197511022,
0.1921575831
],
[
1.9469533395,
0.7859466255,
1.4765612176
],
[
2.4936282359,
-0.3188577337,
2.1868866659
],
[
... | [
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_0413"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1780/MD_1270712491439242285381780.json | null | {"dipole-moment": 2.4568, "electronic-spatial-extent": 1047.9499, "enthalpy": -422.516593, "heat-capacity": 29.54, "homo-energy": -0.24201, "homo-lumo-gap": 0.31216, "internal-energy-298K": -422.517537, "lumo-energy": 0.07015, "polarizability": 73.94, "zpve": 0.158019, "hash": "12707124914392422853817800435630757585225796106545275476351408936786335498848183494214999470351112633392255035803766548739644140522287506936797938538344770", "id": "MD_1270712491439242285381780"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7004849147681178993910082 | 7004849147681178993910082170483574603219135440117189770110124202146468262779322667692800608418148729133552270932471661580484239913970877338398089973872630 | 2025-04-16T20:25:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.337798 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6981542628342960126658353 | 6981542628342960126658353687093721075926337459558511711658974070114725230624568286091763859457383764362985626224834068797932060583341992828121420765962096 | 8697970559231036562476744811106866936458233740612295120068687145367591115666226119503327448540746604043820328864711145860252248565820566598880027596686189 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0461367918,
2.0874253782,
-3.9536221463
],
[
1.2552845352,
1.2812534788,
-2.8117783907
],
[
1.6282376137,
-0.2140830505,
-3.0912720444
],
[
0.5051684579,
-0.9087942189,
-2.2931566408
],
[
-0.7402160124,
-0.0764116765,
-2.7156875649
],... | [
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_4172"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8331/MD_1304910416212323873768331.json | null | {"dipole-moment": 3.0328, "electronic-spatial-extent": 1072.8439, "enthalpy": -422.55117, "heat-capacity": 31.005, "homo-energy": -0.2511, "homo-lumo-gap": 0.22269999999999998, "internal-energy-298K": -422.552114, "lumo-energy": -0.0284, "polarizability": 74.86, "zpve": 0.157708, "hash": "13049104162123238737683318360093682998581172334519713668521356377560855078862040521078330519169755729940496045692232513949844376493954191996421216736169990", "id": "MD_1304910416212323873768331"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7025957489522796480494741 | 7025957489522796480494741237829104497259039754265754280058678434466715464679452369177232762044901022575933438157051797985381889874474133159289309871920812 | 2025-04-16T15:42:34 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.104978 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2250378584677502362131504 | 2250378584677502362131504341285882819787115807532810692839413675220983230226426473579944774726394937706395989478190986461894719490480616027089671592567574 | 3105699934506943860602888747559803952792937399143423367352066928515479031599758251430705071800323719737347908021860416571611857440393569324947814810479327 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9021054717,
0.8457533992,
1.3726820236
],
[
1.934666372,
0.7723848028,
0.1859416728
],
[
2.3425527909,
-0.2762808623,
-0.8368344918
],
[
1.8505808114,
-0.1493324472,
-2.243631264
],
[
2.2773653547,
-1.377139865,
-3.0521966427
],
[
... | [
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_5498"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0890/MD_2362270911712074569670890.json | null | {"dipole-moment": 2.5655, "electronic-spatial-extent": 1252.5572, "enthalpy": -422.540202, "heat-capacity": 34.078, "homo-energy": -0.24112, "homo-lumo-gap": 0.23268, "internal-energy-298K": -422.541146, "lumo-energy": -0.00844, "polarizability": 77.77, "zpve": 0.155365, "hash": "2362270911712074569670890517870304848720279406504834501946641139101619344416829487902842548420628576661154886192866628014544045246168990136587629382119449", "id": "MD_2362270911712074569670890"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1250048720866081804381310 | 12500487208660818043813109091655825995902580168192525168356742909640831245352093257970622646090892899299170346924644194728961200505370020095786454922168879 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.838524 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6175344971394237576757294 | 6175344971394237576757294293600569928650853365989682595607423984513214466771308731386961073078481608404695754963287296604542196688219059655356180128994571 | 5980873639521643581420626369486586442793796357639621221575836457854393128929522066371717130414887886505618564479801629035849432913370508006349996322080470 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8799445049,
2.1221228672,
1.4489872332
],
[
3.2313185919,
0.6406361419,
1.3060542882
],
[
2.6848751684,
-0.0149886424,
0.0149885095
],
[
3.1939816253,
0.6561101863,
-1.1461089899
],
[
3.2000082872,
-1.463452722,
-0.1039244766
],
[
... | [
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_4748"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5903/MD_3871054492145190967865903.json | null | {"dipole-moment": 3.5, "electronic-spatial-extent": 1361.5769, "enthalpy": -422.52667, "heat-capacity": 38.367, "homo-energy": -0.2426, "homo-lumo-gap": 0.22415000000000002, "internal-energy-298K": -422.527614, "lumo-energy": -0.01845, "polarizability": 77.67, "zpve": 0.151803, "hash": "3871054492145190967865903540838249983973671701579892146410154329315528260792965767980380688341657913057384052832571351198179018880015294510821238981536611", "id": "MD_3871054492145190967865903"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1250140739366221101037183 | 12501407393662211010371834253153736090510443970422374024095526369511440903370332304646785152119134335427131622179523098781075146736397888622837547768190432 | 2025-04-16T20:35:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.763973 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6725211333203585610848847 | 6725211333203585610848847304531018418504839297471241370933309526143868108141860133370940496169766408637613508689355737904917012825780577642772325372610562 | 10001011064088895900560778487184469750206316495706286623846455308640186858619639975934210880015929241265682742305715797145871962236265217072590545857532330 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8298448948,
-3.7403330379,
-3.6099797463
],
[
0.9600869991,
-3.0312664206,
-2.624891153
],
[
0.0745119317,
-1.7821753874,
-2.8551275251
],
[
0.292885083,
-1.4394540855,
-1.3617412696
],
[
-0.6362554943,
-0.8187725281,
-0.3513742135
],... | [
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_3696"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3912/MD_2427088406752174964003912.json | null | {"dipole-moment": 2.0429, "electronic-spatial-extent": 1221.6277, "enthalpy": -422.492156, "heat-capacity": 33.692, "homo-energy": -0.23995, "homo-lumo-gap": 0.31632, "internal-energy-298K": -422.4931, "lumo-energy": 0.07637, "polarizability": 76.83, "zpve": 0.154871, "hash": "2427088406752174964003912017389996551713039518402426231663188822222671946890806223397846371359361526304234698086627083806772196043615924050631423997998816", "id": "MD_2427088406752174964003912"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249669569490685710867507 | 12496695694906857108675077540183821542400568275962921165433462606808740441935446479130591141882806904829997869252797570127553104617979667647402823891217865 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.329245 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1695014498147091509477450 | 1695014498147091509477450071969464646585380909806802993071865771967911850970826785079757624194515062333777184559915120042857772828684402770086940903443689 | 7181139283211929261684747310007021799163181186757528137621494671708634725990838702203514992867122114687163944177086801241268069260951914744034928412563305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.9557985578,
-2.1902272881,
-0.9330310111
],
[
-2.7328528619,
-1.2872772706,
-0.9067670419
],
[
-1.3365158086,
-1.9383384424,
-1.1449445313
],
[
-0.7897900395,
-1.1436739122,
0.0716371722
],
[
-2.2336261035,
-0.7769688853,
0.4848694599
... | [
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_4015"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5458/MD_8611625969062981922175458.json | null | {"dipole-moment": 4.4367, "electronic-spatial-extent": 1152.2274, "enthalpy": -422.587561, "heat-capacity": 30.338, "homo-energy": -0.25925, "homo-lumo-gap": 0.27113, "internal-energy-298K": -422.588505, "lumo-energy": 0.01188, "polarizability": 74.75, "zpve": 0.158401, "hash": "861162596906298192217545899312510749096527620722707063110442147398406939115185869812679208520618501754286741684603183888842433662044466962201812129530107", "id": "MD_8611625969062981922175458"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1249625063499317694775562 | 12496250634993176947755628136494200609328903523544864931841865736595366803992774808873293220912570609065303651618618421218219200989482632837172102096135039 | 2025-04-16T16:56:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.642248 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3294759818103610252000265 | 3294759818103610252000265965835134589824823969807241298220645718663009896958362693818489851910357135805631517392454314005116967398645204696283402938825415 | 4557637456694499910491981336720204267483454940254329938674733876190183627367032190148817279671383656615384878968728994506003578771013480897798404542939076 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9515555025,
0.147218131,
2.1029269661
],
[
1.772142716,
-0.5145346261,
1.4172173076
],
[
1.9229568842,
-1.9047293095,
0.8560302829
],
[
1.090618856,
-1.6820127826,
2.0960651607
],
[
0.8874559981,
0.4529601462,
0.6861366258
],
[
... | [
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_1639"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6630/MD_1444320963599456953376630.json | null | {"dipole-moment": 2.8482, "electronic-spatial-extent": 1406.7865, "enthalpy": -422.522621, "heat-capacity": 33.843, "homo-energy": -0.25718, "homo-lumo-gap": 0.21904, "internal-energy-298K": -422.523565, "lumo-energy": -0.03814, "polarizability": 78.21, "zpve": 0.1543, "hash": "144432096359945695337663094923712245186747996026013601351432225981601472688036194411395814020097194099769241631850038861099989423226303353143343540144124", "id": "MD_1444320963599456953376630"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1250421883983913041252663 | 12504218839839130412526630829539554317044270325570835068611017564969152532005325360853845402636708418847375081895390170288929145977479283506100917145869519 | 2025-04-16T18:52:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.56699 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1276554132023620828211880 | 12765541320236208282118803322434935905007182182335642606284518872741302904452561828643550394414082385202945836194407476799001540838784740524004020408787300 | 10750217919328489075348900620208642298675213947750094107173778914717024421040956811949286965568061317931271825489819178147643659970444082894545533743510494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4218365929,
-2.6932099365,
4.3702787133
],
[
-2.2400789884,
-3.27628706,
3.0963676116
],
[
-2.6284749613,
-2.3165518402,
1.9837170388
],
[
-1.7808654749,
-1.1788435508,
2.1189193565
],
[
-2.1012084038,
-0.1338238596,
1.2605985579
],
... | [
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_6086"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8522/MD_4930518522238146706558522.json | null | {"dipole-moment": 1.9551, "electronic-spatial-extent": 1802.2354, "enthalpy": -422.481002, "heat-capacity": 35.717, "homo-energy": -0.24933, "homo-lumo-gap": 0.29458, "internal-energy-298K": -422.481946, "lumo-energy": 0.04525, "polarizability": 80.74, "zpve": 0.154241, "hash": "4930518522238146706558522466444637714336287634830056813301465024551703418657504407066754781643199501200826217124597912949805190657401297878482297102229616", "id": "MD_4930518522238146706558522"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7032953172661267984613155 | 7032953172661267984613155625899279528335526947382679427519296021636376087029461433423358571204312101369712709767569189908695595258538446230393362509062871 | 2025-04-16T18:29:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.678421 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6454413627456476232451476 | 6454413627456476232451476932616909207706606137139370086807215337908659358661758466929786416598001209128824487707990318480119310150565306560009537616854930 | 8966369493980375572574108417926620155333619757394777429702784281526687393626124509239845894601632392820841851412123410333611642220807491556682705844340876 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6492362637,
-0.9919707807,
-1.0664175409
],
[
1.7667481568,
-0.0551587808,
-0.2549954535
],
[
2.3221618494,
1.4113775125,
-0.0757101463
],
[
2.3464311194,
1.1838892378,
1.4454645433
],
[
1.0279926788,
0.7786785808,
2.0579627193
],
[... | [
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_3935"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9748/MD_8625525742741903565009748.json | null | {"dipole-moment": 1.1757, "electronic-spatial-extent": 963.6273, "enthalpy": -422.491308, "heat-capacity": 30.61, "homo-energy": -0.22414, "homo-lumo-gap": 0.2956, "internal-energy-298K": -422.492253, "lumo-energy": 0.07146, "polarizability": 73.59, "zpve": 0.157205, "hash": "8625525742741903565009748462276646867193991820233247064435071498724272047333093872311272241026899851291170477735958916797158615188878269992524461176141039", "id": "MD_8625525742741903565009748"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7030002066150125147709436 | 7030002066150125147709436962590967804271043110248995736868993400184179588840401894384432594509958764346293848883811953684632569889512552264223063211746538 | 2025-04-16T19:07:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.247919 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2873988292098077442834929 | 2873988292098077442834929184114114554667182007930663644146940016132454374593751091464712406845591230728343746636806734626403515540132789334121488937974173 | 2469506923421310504937654186340743237631756213374014692060601629450771180861861038926662566162099633805340354345926422331720573215452965534308759132792278 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2307408918,
-1.2403343461,
-0.0404182404
],
[
0.4280362752,
-0.0575945543,
0.0627964881
],
[
-0.1263116635,
0.8213627718,
1.1654697697
],
[
-0.8526224852,
2.0301375393,
0.6026814926
],
[
-1.9414658981,
2.6876832402,
1.4128720512
],
... | [
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_0914"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8162/MD_9998182256592661925898162.json | null | {"dipole-moment": 2.0357, "electronic-spatial-extent": 1440.7101, "enthalpy": -422.545737, "heat-capacity": 30.785, "homo-energy": -0.24817, "homo-lumo-gap": 0.22617, "internal-energy-298K": -422.546682, "lumo-energy": -0.022, "polarizability": 76.26, "zpve": 0.157013, "hash": "9998182256592661925898162430773244671817496843133583400294959933648604569039226646612012691300911022388128880952793002662794033365878875260531579950165046", "id": "MD_9998182256592661925898162"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7033933189028783355970866 | 7033933189028783355970866249806370092062275211905606463824797426867388334395293593613182079072279755382821525264074330951993413602241182181840340817719524 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.4459 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4886285463047236348063786 | 4886285463047236348063786931327771747514575367600882419189532132147063663572191844360863811897385272180121197028742477272211556955018603915026794543041816 | 66708353539593436503547962189248513525321376024051730552336097930513193579589655966943468027224505411716182904748611094088693993750237454130166315705781 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.0652864321,
-0.6402249751,
-1.4245435015
],
[
3.8808983655,
0.2864514798,
-1.2572347159
],
[
4.0512959942,
1.7414778171,
-1.4132058174
],
[
3.9390042844,
1.1519869908,
-0.1131477712
],
[
2.5391143244,
-0.323290553,
-1.4821970886
],
... | [
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_1625"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1365/MD_9187425775200635360751365.json | null | {"dipole-moment": 1.9119, "electronic-spatial-extent": 1110.2904, "enthalpy": -422.480514, "heat-capacity": 32.162, "homo-energy": -0.23669, "homo-lumo-gap": 0.30953, "internal-energy-298K": -422.481458, "lumo-energy": 0.07284, "polarizability": 74.36, "zpve": 0.155447, "hash": "9187425775200635360751365333067101062294739177977698970767586673309926199922032174814038194293709610863331174347162072808252599794847500397536434766026415", "id": "MD_9187425775200635360751365"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7036943733728973254277714 | 703694373372897325427771452895449838975935703156184389254228714932431730168152911907048654796245084261912870695440878934405386806233477533168668067858997 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.035752 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148037958331685155277787 | 11480379583316851552777872454143449641686138797214986042876073937889497287523644935094463477953930473281784630270066976352083022152078523493122037235487393 | 11581937441084103772686797375354836312551118501073707149692611701211462952084772364302588749248628479585400526540712728255550257800455205816188501942395977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2885795154,
0.7034182268,
0.2333473619
],
[
-0.0660444519,
0.0790558886,
0.3329870168
],
[
-0.3731802485,
-1.2106278915,
0.5213625274
],
[
-1.8672216683,
-1.4690303969,
0.54422226
],
[
-2.3377570951,
-2.3666590812,
-0.6112039026
],
... | [
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_5606"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1428/MD_8140575062107862113591428.json | null | {"dipole-moment": 1.7836, "electronic-spatial-extent": 1293.3236, "enthalpy": -422.538482, "heat-capacity": 32.903, "homo-energy": -0.23765, "homo-lumo-gap": 0.24313, "internal-energy-298K": -422.539427, "lumo-energy": 0.00548, "polarizability": 77.23, "zpve": 0.156327, "hash": "8140575062107862113591428672778031977680084215310926096403264195758388565122393146053579357804114644483339637348119552668088023911715759839484652053809705", "id": "MD_8140575062107862113591428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7039370227936915368838856 | 70393702279369153688388563993235834085746829189196983027727701632262004869433453690837538635590372532580268921299505242654357685089259652637927217398128 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.717179 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1307705967447902461533839 | 13077059674479024615338396104414295205567471436079238329979801578694235146139653886208752982931414215699660721778572212076998642643948160184683264622757389 | 5522101605646296005863707915823475845002679297135304578808417968606822607956734051648783086226407798224938076951814856526521443784477323074885741914766314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.44396977,
-0.9726284822,
-0.8457425088
],
[
1.1452265794,
0.0275433914,
0.272963569
],
[
1.708230472,
1.4286670454,
-0.0166617929
],
[
1.4085291465,
2.4039083322,
1.0744032383
],
[
2.1196140234,
2.3338957329,
2.3128297785
],
[
2... | [
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_5960"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3069/MD_3091447273502169445413069.json | null | {"dipole-moment": 3.1663, "electronic-spatial-extent": 1384.4383, "enthalpy": -422.453112, "heat-capacity": 32.336, "homo-energy": -0.24633, "homo-lumo-gap": 0.29168, "internal-energy-298K": -422.454056, "lumo-energy": 0.04535, "polarizability": 75.05, "zpve": 0.154594, "hash": "309144727350216944541306952615584833111731144477605067751297252120892649045291661629605035832878288720780839101633066556435838089677757695234567978783863", "id": "MD_3091447273502169445413069"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7039683048336264843232792 | 7039683048336264843232792821762866707284759948599188581795527702531874864484373305671712301079824597786914293548145040043627796379435355469263095397922943 | 2025-04-16T17:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.327004 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3882466708616799743797913 | 388246670861679974379791383019258478105804959250973022267556116897602438475130518104032377511525423049166637384157591621101091327667436728801423029794414 | 5798052496653018577630224378794794869348410042245171185346507324379819220888218135583696447503101337723379004264629400518765498209476704183888433240462227 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1694921285,
0.0333128369,
-0.0391426389
],
[
1.3361920509,
0.1568489683,
0.0291519871
],
[
2.2232452921,
-0.7780043113,
-0.752721458
],
[
3.4864019536,
-0.2771383687,
-1.1417426867
],
[
4.313780182,
-0.1522471297,
0.0028142114
],
[... | [
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_3298"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1933/MD_9508121810781913920451933.json | null | {"dipole-moment": 1.1075, "electronic-spatial-extent": 1155.8179, "enthalpy": -422.514529, "heat-capacity": 29.891, "homo-energy": -0.23215, "homo-lumo-gap": 0.30879999999999996, "internal-energy-298K": -422.515473, "lumo-energy": 0.07665, "polarizability": 74.8, "zpve": 0.157704, "hash": "9508121810781913920451933963088167693604740317274228384709451436598835807754576384051912349541746203691889423135065040165401848465546636048716321696393348", "id": "MD_9508121810781913920451933"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1250311244707713806903546 | 12503112447077138069035460772889043179804433125863760074080721172395645072900800481828180778847171471163291563608459035193141570753050011938584573990173117 | 2025-04-16T20:26:39 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.939288 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7601849972889727261901711 | 7601849972889727261901711949262623029845174872379430894496808785526412386548659140582474582772417119540710274584700743702978431271888354595795440314624076 | 8423494603564915769286186617895613300470820934848415061201230310732222739806875738026388808988809320601039642907904560799036842645005119066970597531013069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.1141529585,
0.2411189013,
-1.7454131379
],
[
1.421510101,
0.1531683286,
-0.3919144748
],
[
2.0348313837,
-0.9070926414,
0.5937371418
],
[
2.4224940064,
0.2362889325,
1.5357103567
],
[
1.2263164575,
0.9661692178,
1.8626340958
],
[
... | [
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_3861"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5370/MD_3640921882953128119075370.json | null | {"dipole-moment": 2.2937, "electronic-spatial-extent": 1247.3193, "enthalpy": -422.533588, "heat-capacity": 33.876, "homo-energy": -0.24863, "homo-lumo-gap": 0.22207, "internal-energy-298K": -422.534532, "lumo-energy": -0.02656, "polarizability": 76.94, "zpve": 0.154222, "hash": "3640921882953128119075370931264223148429666260110080758612234319351885652701508046067365894875266435600523543309940746630349440363172378685269768927775981", "id": "MD_3640921882953128119075370"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1250933638677382404674735 | 12509336386773824046747352899389696960429648586666395109652406301406299430001746065282599505922068243818369196349621733720683049398348079711835702423652218 | 2025-04-16T20:57:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.443151 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9669032817524071602119106 | 9669032817524071602119106168765836067132084375271748362445705824825513521813140712810101697741416852946177495508253115043495833821741053530468688930644276 | 5354074111070308646559200057329751856223536927327919511581756492604933006385201332356644955176555785372795774195713647441250192511321801722605093049510766 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0242978583,
-1.0249630076,
1.1665542624
],
[
-0.8689058619,
-1.2210093311,
0.4380283732
],
[
-0.1594823049,
-2.5653076013,
0.2742516772
],
[
0.1446349746,
-2.2641410559,
-1.1169770813
],
[
-0.598621669,
-1.0441363787,
-1.0401645512
]... | [
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_2375"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2961/MD_1276573588342682050442961.json | null | {"dipole-moment": 2.3077, "electronic-spatial-extent": 1100.1453, "enthalpy": -422.480831, "heat-capacity": 31.964, "homo-energy": -0.22457, "homo-lumo-gap": 0.28424, "internal-energy-298K": -422.481775, "lumo-energy": 0.05967, "polarizability": 75.63, "zpve": 0.15626, "hash": "12765735883426820504429611943063091469456756908888223052006343696359923037713524914836486718598815961922568285052268219837157358749575629390618208805131555", "id": "MD_1276573588342682050442961"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1251185233213336150870891 | 12511852332133361508708919724879420263480050167212842816157819786752513371342970095696750080119947808290863217640260909416724079906164930925202907826082926 | 2025-04-16T16:02:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.494055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7910342200459174298400184 | 7910342200459174298400184107814685058983175503579315475172906440310753867168500452309047604534032707141201798712124775965202940752256184476201224523779082 | 54495801175467234211233899917513041284297301757674049757482356719998111802515234363559609675808905348857851575018675726559937313930413536045130892135399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9353306273,
-1.6345235638,
2.4346410077
],
[
0.9923885991,
-0.9166807175,
1.6433540828
],
[
0.9353456678,
-1.6231028931,
0.2862484798
],
[
0.0224302791,
-0.902340468,
-0.7225492851
],
[
0.0787848657,
0.6151683647,
-0.564653833
],
[
... | [
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_4518"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7830/MD_9865054610536934333297830.json | null | {"dipole-moment": 1.2332, "electronic-spatial-extent": 1009.7261, "enthalpy": -422.52212, "heat-capacity": 29.819, "homo-energy": -0.23002, "homo-lumo-gap": 0.31016, "internal-energy-298K": -422.523064, "lumo-energy": 0.08014, "polarizability": 73.25, "zpve": 0.159002, "hash": "9865054610536934333297830525076321596224603406578836822486303110262716792818576117775574366319452708562844021910565193929769732802049115738784604124545078", "id": "MD_9865054610536934333297830"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1251807833847003497397974 | 12518078338470034973979741733963421375471307498542597430072259788072149370439414630488511522666014562919520865925019433629533151718503034747918020084516355 | 2025-04-16T15:18:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.968431 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4338101897305366182476260 | 4338101897305366182476260525333858710648826725081699802854348505909505037176783188560539349809849857266453596829574815742090659264345715512991710229072835 | 2466250234394263846294777895809378856646774147466450896734453035542720325053483250032390184845594622033502217420471848449558429190309735290590602045368782 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3948714362,
-0.7196608574,
-1.4258342701
],
[
1.6342710901,
-0.2535148216,
-0.1925331402
],
[
1.8488196455,
1.2270584402,
0.1715176776
],
[
1.2023780403,
1.5792850885,
1.4574413493
],
[
2.5031398685,
0.8011651841,
1.5238968279
],
[
... | [
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_3130"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2693/MD_7776458691461266671762693.json | null | {"dipole-moment": 3.443, "electronic-spatial-extent": 1113.108, "enthalpy": -422.536358, "heat-capacity": 33.159, "homo-energy": -0.25181, "homo-lumo-gap": 0.21891, "internal-energy-298K": -422.537303, "lumo-energy": -0.0329, "polarizability": 77.78, "zpve": 0.155934, "hash": "7776458691461266671762693629818791057532751806585528117853486572633509236710386811000428945722300175220103944280710936021007309254206069478064572502436095", "id": "MD_7776458691461266671762693"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252281429194028902692605 | 12522814291940289026926056489380852012492916845209048434450427891584234563153511801788543977710157051784835444975076236032669736437247955977133133968384349 | 2025-04-16T15:44:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.985076 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5663003360895327074776677 | 5663003360895327074776677132988154800276326952468129759463110558371501197598436792194323805942794387897533322388678465826926561365178467899011566506186125 | 5818595050837426248039872841411588291203196726171859377863386556177227849481114414557595110624326174067702685541737673434009695058677589392611469386061692 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5439973443,
2.2961419782,
1.0636866179
],
[
-0.8888145136,
1.1839473169,
0.075414322
],
[
-2.359145355,
0.6880813208,
0.1110178427
],
[
-2.3145844012,
-0.8016424006,
-0.2300323805
],
[
-1.5598205882,
-1.1845334907,
-1.4741237029
],
... | [
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_4184"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5642/MD_1292621887616941385685642.json | null | {"dipole-moment": 2.6033, "electronic-spatial-extent": 1103.6935, "enthalpy": -422.574144, "heat-capacity": 33.108, "homo-energy": -0.2407, "homo-lumo-gap": 0.22027, "internal-energy-298K": -422.575088, "lumo-energy": -0.02043, "polarizability": 75.69, "zpve": 0.156607, "hash": "12926218876169413856856420628711379221375915926977064319509166061037242906565847394002723472317202700201867314288954107797553915174776959462371292247417132", "id": "MD_1292621887616941385685642"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252212810071376822947647 | 1252212810071376822947647473482634701593777524333452394092968528487782892304177541415395621853633749301889311461811503907605320957639828892339775200514064 | 2025-04-16T20:43:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.052188 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6247107027498500532020849 | 6247107027498500532020849308100907657947458697318650756692373104470247281449983698592418568148683061218527995298828442683643257168955046868543093803098572 | 11557202209926960963074809931933438427747773712855951246599888457573980572248969130354514000527446388250453661985990816939723027511160667323871421635779306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5013938371,
-1.5554053284,
1.976214463
],
[
-0.0619271091,
-0.3866260731,
1.3044654271
],
[
-0.438289578,
0.8979402043,
2.0583692447
],
[
0.0050854741,
2.134320086,
1.3263027095
],
[
-0.7949157891,
2.7697209573,
0.1894265708
],
[
... | [
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_5972"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7485/MD_1209564216380096473857485.json | null | {"dipole-moment": 2.705, "electronic-spatial-extent": 1354.7778, "enthalpy": -422.537751, "heat-capacity": 33.297, "homo-energy": -0.24176, "homo-lumo-gap": 0.23173, "internal-energy-298K": -422.538695, "lumo-energy": -0.01003, "polarizability": 76.52, "zpve": 0.156035, "hash": "1209564216380096473857485343753385475562115534095580576481336145845349581202316178321133017684622009028924620800303718041779133253887360467416801996650483", "id": "MD_1209564216380096473857485"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252438140074021965516849 | 12524381400740219655168490967571617455266281217780038449657539876674045963031971317226578239816903279417453272875520804879762740411672716197141582093761695 | 2025-04-16T17:44:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.183301 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1086408286935715334681509 | 10864082869357153346815091720004363853922977356677165953823859998843394073166582323981914061397757539214808367126462874535484152414864858100241117563691355 | 9135649155373656637384554883661292061525817537550914559443626355685132084883983089989121946402634780323757501131656747213686087721899730867292215783827614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4979325021,
0.019767364,
0.1170658392
],
[
0.0422459036,
0.0297504466,
0.1187895101
],
[
-1.1631853312,
0.0337500474,
0.1002795294
],
[
-2.6096001618,
0.003147354,
0.1326524515
],
[
-3.2199674463,
-1.1746046395,
0.8650160102
],
[
... | [
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_5678"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0506/MD_5972319952070970318130506.json | null | {"dipole-moment": 2.3574, "electronic-spatial-extent": 1426.2772, "enthalpy": -422.501036, "heat-capacity": 37.085, "homo-energy": -0.25152, "homo-lumo-gap": 0.27815, "internal-energy-298K": -422.50198, "lumo-energy": 0.02663, "polarizability": 81.0, "zpve": 0.153233, "hash": "5972319952070970318130506408354416811909309191427200086935111242630105319853880446729576102958973568679159116850395867323171602005124125862322106547175374", "id": "MD_5972319952070970318130506"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252530240777512544892479 | 12525302407775125448924794624384554215647073669712150348261139184297167538249562126295270565490983332435009532321600191620490655523159840256098423695853782 | 2025-04-16T20:08:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.10827 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1320417840851036431344648 | 13204178408510364313446489906084818155840841713834212007981378667363703611519802016588741925862037846200159779933276122435110822597523411655546756983351628 | 13176431553590963111253513267142765499341401292860058265618854975080373079850742595573243082853256281839000739711292256561688712747163154607054224299426215 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5565622579,
-0.1028449255,
-0.7352131132
],
[
0.9317266769,
0.2475055805,
0.7017816139
],
[
2.0521174282,
-0.6410017087,
1.3177206838
],
[
1.5694149954,
-1.7549314229,
2.0563285293
],
[
2.8784081881,
0.3334252168,
2.1293447935
],
[
... | [
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_3469"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8224/MD_1072381313983819078768224.json | null | {"dipole-moment": 2.1892, "electronic-spatial-extent": 1146.143, "enthalpy": -422.54138, "heat-capacity": 33.16, "homo-energy": -0.24605, "homo-lumo-gap": 0.24076999999999998, "internal-energy-298K": -422.542324, "lumo-energy": -0.00528, "polarizability": 77.17, "zpve": 0.156252, "hash": "10723813139838190787682240924292712159405653738687319195333390139817358293409941475963264660883242070196997168780266360712510215578844053552369304637420673", "id": "MD_1072381313983819078768224"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252869320081252968669694 | 12528693200812529686696943551520191446007635754877021248278547526182543621414596736656063933932607246982204121793762474254608758887794235893370254183463530 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.754377 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1044214226345401284636781 | 10442142263454012846367813033186058787444136499780989590826412238816372127593666915465301075587026678109933080300277088867363930751673459071887739045945845 | 6489687466158120306859256236193985398318981991109367706908585204426188873802103079845441785112021164274236217371345405976842948492347454340129393065255955 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1476930566,
-0.1722141091,
0.2463824709
],
[
1.362706376,
-0.0948228224,
0.0066322591
],
[
2.1624924353,
-0.9009020779,
1.0611910423
],
[
2.1632952694,
-2.3680389879,
0.7234624105
],
[
1.8463574876,
-2.8105617404,
-0.4898625344
],
... | [
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_1718"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0375/MD_1961109551351400470750375.json | null | {"dipole-moment": 2.8536, "electronic-spatial-extent": 1130.7566, "enthalpy": -422.565021, "heat-capacity": 33.007, "homo-energy": -0.25054, "homo-lumo-gap": 0.22621, "internal-energy-298K": -422.565966, "lumo-energy": -0.02433, "polarizability": 76.66, "zpve": 0.155657, "hash": "1961109551351400470750375018235606061853865736044435934580782564952440062030075214029327831499920456013005382886832107470492288983371825012819458816993198", "id": "MD_1961109551351400470750375"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1253197641085406977529038 | 12531976410854069775290384230120005873009264667991318028553168037454446049525571600469367682565137526722875420535537344125353037115543166593598568416655846 | 2025-04-16T17:27:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.122856 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9196662516221166348480952 | 9196662516221166348480952095165028616694958759700700791040260539571369957721139749094689898795052917440397498733268336005064597900549457891215934199340524 | 7858213738081388495557597986180548149391767095962499703133654951841132061390141456133120282915947551099396477065663838980009345843259241826294086955271294 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.5005476259,
0.9101436149,
-2.4209104353
],
[
-6.1657610108,
0.9782893778,
-1.6841982173
],
[
-6.3287406292,
1.1553094792,
-0.2788192734
],
[
-5.2160452297,
2.0300514358,
-2.224247274
],
[
-5.0816473275,
2.107117772,
-3.6652558979
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1274"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4918/MD_7444008355889161212444918.json | null | {"dipole-moment": 2.0309, "electronic-spatial-extent": 1137.6627, "enthalpy": -422.542123, "heat-capacity": 33.141, "homo-energy": -0.24457, "homo-lumo-gap": 0.24851, "internal-energy-298K": -422.543067, "lumo-energy": 0.00394, "polarizability": 75.56, "zpve": 0.156035, "hash": "7444008355889161212444918402442773991223007334704779785027595170441203370474733209902726429148223206707391306920469427308849199382182191759426820586642239", "id": "MD_7444008355889161212444918"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252943033125500053200713 | 12529430331255000532007133618622508463186870214954347937171760002549812020626239331669950071472687242971590051264406218149713727843060854926720552457162181 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.318796 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1500385395256249782918411 | 1500385395256249782918411989543864981105667899894059106019570593323021945718540838803871764032272146700764521700066223991295407241146088511680989617839319 | 12446964911830058320772802694350118456433646632956034192330992530283337715928812245642884141452198639942621835576085425377583023646295323592734231766136188 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5188517191,
1.1190708004,
0.5051811258
],
[
0.9602475286,
-0.2486282221,
0.1015208657
],
[
1.6332533655,
-0.8501251261,
-1.1338728023
],
[
1.4106665666,
-0.1303348352,
-2.4852952305
],
[
2.4921448354,
0.6718778737,
-2.9357150731
],
... | [
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_5419"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2281/MD_4322547926269963211112281.json | null | {"dipole-moment": 2.7884, "electronic-spatial-extent": 1235.941, "enthalpy": -422.584525, "heat-capacity": 33.675, "homo-energy": -0.23878, "homo-lumo-gap": 0.18911999999999998, "internal-energy-298K": -422.585469, "lumo-energy": -0.04966, "polarizability": 77.6, "zpve": 0.156182, "hash": "4322547926269963211112281500813134863924284223169005766005927830223765067085941561320990935765959487692636701703312629597900330159747717428489260088489839", "id": "MD_4322547926269963211112281"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1252606100810915284431951 | 12526061008109152844319516550319412075162812529049049200032223494860818548108812934069056193482152406061367047958270417921965164014658598125246456029116841 | 2025-04-16T20:49:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.320247 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1237429509982978027906104 | 1237429509982978027906104122814620410861224345205790287965493220745028566876903487129753617614173549107172631657449585682710376566184092717457424296353836 | 11633039337326399203131556031142247189656720874760304043927233822242887659771007441193039279762190225430734939730353126844656452542616420484700061172410335 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.509660585,
0.7789109384,
0.5141218834
],
[
-0.8124793154,
0.9094006455,
1.0749612991
],
[
-1.37996849,
2.212086058,
0.5068357292
],
[
-1.5321335954,
2.0866396317,
-1.0092641753
],
[
-0.5461632172,
2.7388678055,
-1.7583867945
],
[
... | [
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_3844"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5460/MD_7190023044347929615345460.json | null | {"dipole-moment": 2.3924, "electronic-spatial-extent": 1020.1562, "enthalpy": -422.550527, "heat-capacity": 32.877, "homo-energy": -0.23379, "homo-lumo-gap": 0.23124, "internal-energy-298K": -422.551471, "lumo-energy": -0.00255, "polarizability": 76.26, "zpve": 0.15751, "hash": "7190023044347929615345460450890804788737648134256279667354636629515727550740994391490422885826878180343692513847859023080171711293000112716827170452076167", "id": "MD_7190023044347929615345460"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1253026272600769504654411 | 12530262726007695046544116761085234979755526834855680273131745360191538973429070797168559253107729766808966537364394715446049464038221040171957699640110562 | 2025-04-16T18:57:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.561748 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2752863582435533838921689 | 2752863582435533838921689295106768294718468032107509169287712959321338368477230905502197198113620602425016447891388728479992641262641824182263600633841257 | 10346176304185291915013274408159225578438505144115262973591807131133522430830081774123543411936683750703241636698298242118723547185340342023216046213837444 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.1340929595,
1.1823171641,
-2.776969202
],
[
-1.5645298263,
1.2971438957,
-1.4018051739
],
[
-0.3929116892,
1.2349835774,
-0.6054222142
],
[
0.1804014915,
-0.1996887476,
-0.4268466506
],
[
1.5955414936,
0.1500911365,
0.0289257093
],
... | [
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_0569"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7845/MD_5032203910679823947627845.json | null | {"dipole-moment": 0.9906, "electronic-spatial-extent": 891.4967, "enthalpy": -422.563648, "heat-capacity": 26.458, "homo-energy": -0.23168, "homo-lumo-gap": 0.32082, "internal-energy-298K": -422.564592, "lumo-energy": 0.08914, "polarizability": 72.52, "zpve": 0.16162, "hash": "5032203910679823947627845230295913315442885414900824718567207311312598800131591345883187344060556883272115107740931762990690218252602293146007666667998594", "id": "MD_5032203910679823947627845"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1253339080242237560781867 | 12533390802422375607818673867506381514541976053027397132682851916721581310291276096940354222274419689196858104831904604857446188563523616697956222120465576 | 2025-04-16T15:44:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.846379 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1643575597037265483304457 | 1643575597037265483304457104286341427500180894563779484705959136330386742400306452164823488799310373282158244361363304147588296353774233595817972250275398 | 2184953615630748699431589863832212090045290832587833506865732927246189275488386662384529444348496645114695682860018844269533783237183408764473040883946199 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8752772769,
-2.4379591615,
0.4714566361
],
[
-0.7850233176,
-1.2488014526,
-0.2574977818
],
[
-0.4414763934,
-0.0494197494,
0.6255496002
],
[
0.0684768265,
-0.1632207521,
1.7133777777
],
[
-0.9687108316,
1.2185314061,
-0.0387850775
]... | [
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_2626"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5767/MD_3423176629855010584725767.json | null | {"dipole-moment": 2.5589, "electronic-spatial-extent": 1093.6063, "enthalpy": -422.569301, "heat-capacity": 32.398, "homo-energy": -0.24876, "homo-lumo-gap": 0.22173, "internal-energy-298K": -422.570245, "lumo-energy": -0.02703, "polarizability": 75.19, "zpve": 0.156902, "hash": "3423176629855010584725767835896096978047791082088171309033769297211672007746921114507551692369492454943284086058169803045223880586029438573643897868819049", "id": "MD_3423176629855010584725767"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1253223001924723143704672 | 12532230019247231437046724800564085818903187445103577142249536410241630123967524823553867172851767406950231572219862719703808128302004633134791155430954567 | 2025-04-16T20:47:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.316482 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4474060569545553021902026 | 447406056954555302190202625790736905347134548406389029481611035930628586570014440034573928165698856864811915485148070761183792380762981443607378374419877 | 5514392862565536862719575604148724511698920482802460393438749492367746977269076119551602988931130187843854287741259954751607540132575987422378560826627685 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0269256255,
-0.1290069635,
0.4123448114
],
[
1.2202558341,
-0.0669111801,
0.284704167
],
[
2.6615997812,
0.0209859005,
0.0957200115
],
[
3.0320738389,
0.5344190468,
-1.2997703347
],
[
4.4387211116,
0.5845225391,
-1.3733835747
],
[
... | [
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_0095"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6405/MD_1286826938232294417966405.json | null | {"dipole-moment": 2.3277, "electronic-spatial-extent": 2167.7343, "enthalpy": -422.470935, "heat-capacity": 34.786, "homo-energy": -0.26219, "homo-lumo-gap": 0.31483, "internal-energy-298K": -422.471879, "lumo-energy": 0.05264, "polarizability": 79.63, "zpve": 0.153832, "hash": "1286826938232294417966405222604588646588673815409066716692271708944728402619716615361799003930045474762609404173956816920532856118580038747062912266905073", "id": "MD_1286826938232294417966405"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7039343758461309647162350 | 7039343758461309647162350076389634251971985398358970702532603816766986399479952297884778972066730948804789951371899832859829296536322619495298877592948164 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.213306 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5855357079900594373317049 | 5855357079900594373317049284289270595993792873710835134591470233061866263677229811074269201843901590469293315484064614109612376481130462316093060857244155 | 8959344272138295393593697711231108527566587110759091105540192287125787005590506656837403478173971899673339804106434986911324736394506596751228711710911608 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6305113151,
-2.1006430758,
2.0222506312
],
[
0.1678988556,
-2.2354962787,
0.7421437132
],
[
1.2763512534,
-2.7631608319,
0.732366441
],
[
-0.4395416441,
-1.8001212604,
-0.5151935962
],
[
0.4590235287,
-1.4284378581,
-1.7005926077
],
... | [
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_1090"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9519/MD_4455834048636836142139519.json | null | {"dipole-moment": 2.7691, "electronic-spatial-extent": 1094.7461, "enthalpy": -422.544572, "heat-capacity": 33.912, "homo-energy": -0.22612, "homo-lumo-gap": 0.21011, "internal-energy-298K": -422.545516, "lumo-energy": -0.01601, "polarizability": 77.54, "zpve": 0.155179, "hash": "4455834048636836142139519354347608186525254286674302992005929376184803936660847519075882334015767893162802584300042063942579446629500162861343062651336949", "id": "MD_4455834048636836142139519"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7045983560491952085966703 | 7045983560491952085966703072162080900298163042142937470876091535386221320183982892954595973698786870687357100868189933773019471253944076144191653641374980 | 2025-04-16T20:36:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.031036 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4072620972512335318723456 | 4072620972512335318723456116115868559598122633232267594638128865571660041600365711586202805030727762758080001664351193167779279836093890400638852280986178 | 4368992432701539229689572834322912007292739148881486511724610521450318287616541527525600968034856612306765889143496147354792322472661610326548663733489771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0698550539,
0.2924075837,
0.1948826861
],
[
1.3844561329,
-0.1265511043,
-0.0282874296
],
[
1.9733025454,
0.3108612758,
-1.4031053776
],
[
2.9110398677,
-0.822962724,
-1.8559477817
],
[
4.248722368,
-0.4681009765,
-1.4773635725
],
... | [
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_3587"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8814/MD_1206331166672804883078814.json | null | {"dipole-moment": 3.6023, "electronic-spatial-extent": 1157.1794, "enthalpy": -422.574217, "heat-capacity": 34.147, "homo-energy": -0.2382, "homo-lumo-gap": 0.20851, "internal-energy-298K": -422.575161, "lumo-energy": -0.02969, "polarizability": 77.73, "zpve": 0.155484, "hash": "12063311666728048830788140998682648208195704605372811739113022328040783824693375475304488370294151411591274011783511973734824409810019213106937953053332220", "id": "MD_1206331166672804883078814"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7045773009022896321693581 | 7045773009022896321693581245259775811780165738436986264496208372974158243501984103218018282477424255008518256102065618873760991801849031669661655096814848 | 2025-04-16T16:07:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.664743 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1747828245664718025233357 | 1747828245664718025233357160860549777947339611346765884420300574580138704870403207391765501142498496345979882217419217923925356857069652003852340869392738 | 11735526473983489771627183953432829351079691977896762152816074930513727092928116479279788034803684350490486240268914364879085599529190603305676531432593155 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1061897647,
-0.911637984,
0.7309981025
],
[
0.3149449882,
0.00814026,
-0.0161836978
],
[
0.4018895908,
1.4671634847,
0.4102355474
],
[
-0.879180023,
2.171162882,
0.0223157714
],
[
-0.9925362449,
2.9562026677,
-1.0505055869
],
[
... | [
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_0908"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6563/MD_2359767110637738933936563.json | null | {"dipole-moment": 3.3775, "electronic-spatial-extent": 1372.2798, "enthalpy": -422.560266, "heat-capacity": 31.683, "homo-energy": -0.24056, "homo-lumo-gap": 0.20832, "internal-energy-298K": -422.56121, "lumo-energy": -0.03224, "polarizability": 79.69, "zpve": 0.156786, "hash": "2359767110637738933936563204320640979072447396520436946219575967734912823051339176023503914851561361736245803615170029024888915970584578451446885986689411", "id": "MD_2359767110637738933936563"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7045938924329681171398649 | 7045938924329681171398649173499242952751158270772947408203408982485400629104234997673730058638585810600906467345730736087084197089795081513470316929040872 | 2025-04-16T15:44:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.310805 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2163861534217002416484508 | 2163861534217002416484508958749184512634646074416023295128728293067395183256765946115007140166288044069634123071876957008587116143732746717414511413084207 | 11235191135008738019217789535754904653100172475748826721121255774414489097908813088023070574222358589087947332496291078213875980621371064857232836490675049 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.1203006737,
-1.298739543,
-0.8287353837
],
[
-0.5087888425,
-1.6786233413,
0.5091462366
],
[
-0.7069552034,
-2.75865262,
1.015425757
],
[
0.4105931043,
-0.6508346543,
1.1595118431
],
[
-0.2239841233,
0.7527544322,
1.4695764504
],
[... | [
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_1127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2089/MD_4759844462523605613282089.json | null | {"dipole-moment": 3.8906, "electronic-spatial-extent": 1137.3977, "enthalpy": -422.548283, "heat-capacity": 30.896, "homo-energy": -0.24125, "homo-lumo-gap": 0.23056, "internal-energy-298K": -422.549227, "lumo-energy": -0.01069, "polarizability": 74.62, "zpve": 0.156888, "hash": "475984446252360561328208920123442184349945398756725392454582936351002538544848165545068456737043085007578827954150727276417830308589147448732359515435649", "id": "MD_4759844462523605613282089"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7051958903203836445847675 | 7051958903203836445847675504024778841828693225007105494930830095009531628820916331683798803926309122517323178060997683880576579914401275085686895995224252 | 2025-04-16T20:04:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.644017 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1589344700864947921420967 | 1589344700864947921420967590137890972514811385546402072479027663140860166818240593807671252525825274200403417415128722406694528717936579226130473827046778 | 9321345290534364187447314683145596041267334832495308870037533046602451292902043257027090016285320410026748656905974287076488462641493827563755107683573394 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8816170066,
-1.6645984625,
1.7814734029
],
[
3.0749869263,
-1.1933182167,
0.3479228235
],
[
2.328584286,
0.129137655,
0.0328722273
],
[
0.8936352592,
0.0775288687,
0.2709424228
],
[
-0.2911824333,
0.0377296658,
0.4686300786
],
[
... | [
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_1606"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2416/MD_5379219360230457985042416.json | null | {"dipole-moment": 1.3564, "electronic-spatial-extent": 1211.8696, "enthalpy": -422.522656, "heat-capacity": 34.394, "homo-energy": -0.24568, "homo-lumo-gap": 0.29656, "internal-energy-298K": -422.5236, "lumo-energy": 0.05088, "polarizability": 76.94, "zpve": 0.154811, "hash": "5379219360230457985042416363078103426211142815237329412411058710240198190665436466080181734785969254171226741857354482417093805051604135903494030042199115", "id": "MD_5379219360230457985042416"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7051586159861676650477864 | 7051586159861676650477864587215765866020660903561796601651652238230078061604369723751302620456246495518457048026440007846326169864484661263910955119895954 | 2025-04-16T19:02:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.093386 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025286778737388495213307 | 10252867787373884952133074210855653229127465695936111247152781163870859029475797878156183003771556164333302842862646926819093218311626747121039001280477678 | 9493990041650041977761463244899121389036923667604097184660025565578265781798136078007979969020992210465457450587309088947144009856259711794006899710783908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.7500379037,
-1.2311760478,
0.952267855
],
[
-3.2215534991,
-1.1659558262,
0.9466548282
],
[
-2.6555059791,
-0.2019435983,
-0.1263345104
],
[
-3.1296550354,
-0.5688753294,
-1.4010772853
],
[
-3.1001091075,
1.2375930906,
0.1758334496
]... | [
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_4741"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5071/MD_8186960018297717744635071.json | null | {"dipole-moment": 2.6712, "electronic-spatial-extent": 1504.6863, "enthalpy": -422.533656, "heat-capacity": 37.951, "homo-energy": -0.25243, "homo-lumo-gap": 0.21259999999999998, "internal-energy-298K": -422.5346, "lumo-energy": -0.03983, "polarizability": 82.22, "zpve": 0.152393, "hash": "8186960018297717744635071868264022471382003299417338327128288536956530785123564328443836762140135842324738479526161335830039348603894628370742051680497324", "id": "MD_8186960018297717744635071"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7058204425900322490387863 | 7058204425900322490387863650682458956250074051014244502958441573702445078384878878122469026798781099147031558135432335093682326335603818400819226980814450 | 2025-04-16T15:44:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.841626 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7684870096737317828659544 | 7684870096737317828659544171752786438183464434981298526905985515860507156231815278329239422973212540627422062654023390190614441023196090389012028648704182 | 2462792802806487373852198598486700153499115753905859558685689441693926419454532285215341733373106155673302893193345833017166497164086322240183390966419058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1756956893,
0.5854966126,
0.0965317834
],
[
1.3099164932,
-0.4269220536,
0.063056858
],
[
1.4282724363,
-0.862178801,
-1.2888655401
],
[
2.3506279195,
-1.91597489,
-1.4621791579
],
[
3.6831760685,
-1.6277651617,
-0.8304111712
],
[
... | [
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_4543"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1047/MD_6301701308741679171821047.json | null | {"dipole-moment": 2.4284, "electronic-spatial-extent": 1088.3233, "enthalpy": -422.532796, "heat-capacity": 31.772, "homo-energy": -0.24265, "homo-lumo-gap": 0.24669, "internal-energy-298K": -422.533741, "lumo-energy": 0.00404, "polarizability": 78.09, "zpve": 0.156804, "hash": "6301701308741679171821047249444239398812870084380547636442784211215633217200948643273888650249843763188654438730979708363206833883205430624329825090866301", "id": "MD_6301701308741679171821047"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7056922556033264021265343 | 7056922556033264021265343808954351724970351349626960812055252220816184574027396691091473330840456888781754363192798930882440529181901288827473757548876630 | 2025-04-16T17:41:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.542129 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5950630318872825642882171 | 595063031887282564288217166043891616657257776766953815488791826861238558114260705364130893300189088181055798483485951306139352526796961737611606088237255 | 5866977505356474112607131031745099958062962659198360128688014987450475924604226608282607729935446893111455227353250720295076374416765526255379971055467267 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6907158656,
0.4698849611,
0.1801454539
],
[
-0.660415029,
0.8533771619,
0.3124612857
],
[
-1.5726568837,
-0.2373546799,
0.9212678839
],
[
-2.9154305339,
0.4464646582,
1.281028869
],
[
-3.5682877818,
0.9749798468,
0.1365594601
],
[
... | [
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_3422"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4965/MD_1322676941574420827494965.json | null | {"dipole-moment": 0.8803, "electronic-spatial-extent": 951.264, "enthalpy": -422.561263, "heat-capacity": 29.551, "homo-energy": -0.24204, "homo-lumo-gap": 0.24782, "internal-energy-298K": -422.562207, "lumo-energy": 0.00578, "polarizability": 74.43, "zpve": 0.159996, "hash": "13226769415744208274949659573391347377298187276116385059533179060316126335497126745636712497370382541937293684588256067593285728294071608081032681124433046", "id": "MD_1322676941574420827494965"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7059390825337736130238897 | 7059390825337736130238897492370590964371586310810200166231350723360872834948546983216804071524411694267243367300735780275266029176646287318731370923753425 | 2025-04-16T16:08:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.04104 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1224946044484304780524171 | 1224946044484304780524171902277529252892072162506183417631011377257786829434386516681644661230572940869586289855827800156976512515136068463494552957765566 | 1023106081407735948828018135611653262030833200540615413665347362986319041580214386954418664274759805490060991865229442610618948916168678034384636499118052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2177898005,
-1.0924299517,
1.3090641375
],
[
1.7577437772,
-0.2757944869,
0.0963596485
],
[
2.0794071156,
-0.9521008972,
-1.2173166238
],
[
1.3702794206,
-2.1553689816,
-1.4239401922
],
[
3.4431630737,
-0.8317777103,
-1.8485970186
],
... | [
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_4870"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7466/MD_2664596871668270673927466.json | null | {"dipole-moment": 2.7688, "electronic-spatial-extent": 1249.6946, "enthalpy": -422.4993, "heat-capacity": 38.433, "homo-energy": -0.23036, "homo-lumo-gap": 0.26468, "internal-energy-298K": -422.500244, "lumo-energy": 0.03432, "polarizability": 78.54, "zpve": 0.152537, "hash": "2664596871668270673927466806107668906502984722317471203552947525806068597285185911990386264368742864003704746554055113934838340739369113202200177519198714", "id": "MD_2664596871668270673927466"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7053552980417471664023611 | 7053552980417471664023611222637201471589297498572901841174001853743542546756342537047881024973176848211294840628205273493874657402810702266538708139988760 | 2025-04-16T18:45:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.77981 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4900590460479033215071642 | 4900590460479033215071642614068851782601056342134194040650722391073334311035312578073878900377952369920655035396980756180778384673820493332389201382194329 | 2912646833457418083467982749731783890503508632921418828579537722750416276689450702361736231638140203254358534093375823651952378124728840404768087241608347 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2372369952,
-0.2572530019,
0.0629567524
],
[
1.2684013356,
0.0061335008,
0.0366956345
],
[
1.7584958069,
-0.5205212748,
1.2541814864
],
[
2.2430835923,
-0.3541828015,
-1.1389791208
],
[
3.1929477746,
0.5907361291,
-0.493357478
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1449"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4208/MD_3362083674289095533044208.json | null | {"dipole-moment": 1.9413, "electronic-spatial-extent": 961.7091, "enthalpy": -422.496027, "heat-capacity": 30.769, "homo-energy": -0.24784, "homo-lumo-gap": 0.32302, "internal-energy-298K": -422.496972, "lumo-energy": 0.07518, "polarizability": 73.25, "zpve": 0.158061, "hash": "3362083674289095533044208636468001520849413730735532110406014187522613553473088702948012783080888560242983615885331061152147830357217596782492738207410723", "id": "MD_3362083674289095533044208"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7049043264949602943374609 | 7049043264949602943374609916783615826541534507597624474343760804588884653753375342226091670512239091676521219905541358855407882291085704254572628793957971 | 2025-04-16T20:22:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.753271 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7844965202085656881365703 | 784496520208565688136570381448732300992280759756803527589775691756568858833620005737241258037361592193307699842980600916134154312040393999472280839684997 | 11002012415568711217109203889656929573608786096653445979057993791705313481012832497200153556946410436716490884688997096746804255824214534270740175310096614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5020722685,
-0.5948740445,
0.7573031722
],
[
0.6760673883,
0.2667507722,
-0.2142794386
],
[
1.2481590805,
1.6517045424,
-0.4651628857
],
[
1.6532605782,
2.0015433584,
-1.5545659858
],
[
1.2865770538,
2.62987807,
0.6588109027
],
[
... | [
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_4669"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6490/MD_9996939997058119324516490.json | null | {"dipole-moment": 2.042, "electronic-spatial-extent": 1200.174, "enthalpy": -422.527088, "heat-capacity": 32.924, "homo-energy": -0.24643, "homo-lumo-gap": 0.21711000000000003, "internal-energy-298K": -422.528033, "lumo-energy": -0.02932, "polarizability": 76.51, "zpve": 0.155363, "hash": "9996939997058119324516490651748491622924652670931686432969847291916235586464933607840407049410487127485428665725673523847563871287383990939668511024077720", "id": "MD_9996939997058119324516490"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7062279847868890234675845 | 7062279847868890234675845097819876047170555083245294435172175191557314679290600483109261210232293085674192132583883945682313876610775074760521187251664355 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.388221 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1193677150908050282364960 | 1193677150908050282364960111129462596771152885063382742793706136020297458433776063878110666734156603812138375846388931979303349723460354663894675678539415 | 9461693885127944458345952998033477051091306560129035559629690071743774235490584593807598025009402862740577347247983109766085625010193719211762911948438821 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1632999877,
-0.6143417274,
0.165716309
],
[
1.5143648781,
0.0221533942,
-0.05989166
],
[
2.067505651,
0.0480961871,
-1.4845163535
],
[
3.4744840206,
-0.1717491787,
-1.3886862882
],
[
3.8931945738,
0.099561453,
-0.0648938907
],
[
... | [
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_2459"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1583/MD_1276773083561841319141583.json | null | {"dipole-moment": 2.8667, "electronic-spatial-extent": 967.924, "enthalpy": -422.554873, "heat-capacity": 28.997, "homo-energy": -0.24892, "homo-lumo-gap": 0.33099, "internal-energy-298K": -422.555817, "lumo-energy": 0.08207, "polarizability": 73.16, "zpve": 0.159294, "hash": "12767730835618413191415831141968980912121134334090925721329246026491601507053527890416903883770277630119430639322809674702174614698633027427198483683677125", "id": "MD_1276773083561841319141583"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7066720555757096733744223 | 706672055575709673374422381134620932504005672748257661391268738937983760903720818421687014508968225674731953616541222662688179471652172788989424254031102 | 2025-04-16T16:23:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.354216 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3441367415629881962114058 | 3441367415629881962114058254099249019059255349757799707109362720584157147475608164585878041735586751086235516131768723730613866264719785371323080216637817 | 3452328705690805327773456622503093407304256594778696911637971671021798046358724304279575666734754670090092068938850508298846612287759957456490966153430958 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2644068805,
1.3097769745,
-0.0878595783
],
[
-0.0070378637,
-0.0946433465,
-0.3150112418
],
[
1.402363463,
0.0618192569,
-0.0328576638
],
[
2.324707103,
-0.1910919607,
-1.217275261
],
[
3.5855820177,
0.694044497,
-0.972930987
],
[
... | [
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_0564"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2758/MD_5875464227317941489162758.json | null | {"dipole-moment": 1.2376, "electronic-spatial-extent": 928.6626, "enthalpy": -422.518002, "heat-capacity": 27.708, "homo-energy": -0.24397, "homo-lumo-gap": 0.31786, "internal-energy-298K": -422.518946, "lumo-energy": 0.07389, "polarizability": 73.34, "zpve": 0.159846, "hash": "5875464227317941489162758318710357336174112416612981150811219182271576297868552075965192421923545306946796839388562427096771439001755155874753658451797247", "id": "MD_5875464227317941489162758"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7066323354814509217311024 | 706632335481450921731102480066727085093893960435141262689025083086820119260432706321122708462351515819794640084603911192524453559083874950814524075215752 | 2025-04-16T15:45:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.609422 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1235785883169785148242606 | 12357858831697851482426063831322928322900238189678636783653923711625011890759523778507873651014709587096724492009370469537913176017749533667857926393881071 | 7669881710571193883689302945459856942826367328822246277722116892595984658750275546220676332252582420666439168226583093684080160024430196213842013455106907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4751583993,
-0.8977726397,
0.2065605217
],
[
-2.281228419,
-0.8065964534,
-0.7543580219
],
[
-1.9314116264,
0.6551637577,
-1.1482235322
],
[
-1.0052311036,
1.1748176935,
-0.0300920595
],
[
-0.2655033342,
-0.0646566796,
0.4667505236
]... | [
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_4350"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9328/MD_3455873397517366073069328.json | null | {"dipole-moment": 3.5804, "electronic-spatial-extent": 1075.9968, "enthalpy": -422.560137, "heat-capacity": 32.22, "homo-energy": -0.23805, "homo-lumo-gap": 0.20573000000000002, "internal-energy-298K": -422.561081, "lumo-energy": -0.03232, "polarizability": 75.11, "zpve": 0.156497, "hash": "3455873397517366073069328878036752206088464006107951580914453799189803436778084927448207629854135576607788951342454881945382635698901963602987587487508489", "id": "MD_3455873397517366073069328"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7065842616802508723522928 | 706584261680250872352292801611419623826072942524132553717048356599767629461749359093300188043159157117245183454085256900563195806379324218464285444300684 | 2025-04-16T17:26:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.642566 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7268769936572232656570037 | 7268769936572232656570037057504999807355156847208841637045771315232131529601085545583901713831788761471864514840631180494864018287193569146432357133545452 | 5322490811912851304706536914729190036359093180144607493724324912827509864074657144952653608123360349721866539328886606826910714926699080543046757464125824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0553205792,
0.1615334823,
1.6265504831
],
[
-0.416607097,
0.1256914869,
0.5140105742
],
[
-0.724414185,
1.40004872,
-0.274133478
],
[
-1.7294307523,
1.206114915,
-1.4278866978
],
[
-2.7815795473,
0.14879546,
-1.0544051149
],
[
-... | [
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_0753"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3457/MD_9958959221363813236443457.json | null | {"dipole-moment": 2.8644, "electronic-spatial-extent": 1075.2091, "enthalpy": -422.562025, "heat-capacity": 29.781, "homo-energy": -0.23965, "homo-lumo-gap": 0.21723, "internal-energy-298K": -422.56297, "lumo-energy": -0.02242, "polarizability": 74.22, "zpve": 0.158485, "hash": "9958959221363813236443457047073176758494139524904276978892413252052091939932034434270052302891013359102487732546946845072432148153641929926949695943320396", "id": "MD_9958959221363813236443457"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7065774842525312299047626 | 706577484252531229904762670493980803579782540746180992326514487181644663724360001139299368638856402439534798451672035403453328957071345630151902023910900 | 2025-04-16T16:09:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.003724 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8048472556851301173365660 | 8048472556851301173365660102749865992966770784303259297278900641088352942518935563348186594071605888166457829544046778982042522723969819313670151177880565 | 11442352629132776317067624099500121568417367386957724109088992831210878172070382621631113465483917398834292593600508223700838481439020660104835191085419034 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4103837884,
-2.5745446198,
3.9614072213
],
[
2.099695146,
-2.0014893306,
2.5823590998
],
[
1.1744222989,
-2.879475737,
1.9637435338
],
[
3.3888691445,
-1.8630729135,
1.7424308982
],
[
3.1932738326,
-1.3602262157,
0.3221630459
],
[
... | [
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_1314"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0364/MD_2969134954189701121140364.json | null | {"dipole-moment": 3.0792, "electronic-spatial-extent": 1315.9237, "enthalpy": -422.533178, "heat-capacity": 37.478, "homo-energy": -0.24932, "homo-lumo-gap": 0.22027000000000002, "internal-energy-298K": -422.534122, "lumo-energy": -0.02905, "polarizability": 77.89, "zpve": 0.152845, "hash": "2969134954189701121140364508170865092850204037459816758027223445365521927390762001292299470201797467584231462667723613458569772657111210047796306793676030", "id": "MD_2969134954189701121140364"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7070606001110105345384520 | 7070606001110105345384520244360804800795668810608414627378777337690932692047298294428493099539978467902314850608786546581568423185765414878314082798882130 | 2025-04-16T16:07:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.154357 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6333417153361461316240523 | 6333417153361461316240523174664203867612707726442621938216298467718782625808676590762668790564027046919017850808881847424479737178232886735240589474229371 | 7452707294031433005803849251741263480261831306233241095347827018834470221352329902579553598858555975356553882030186578816047850740920976489171268919907693 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1514292027,
-0.3176047421,
-0.3886622979
],
[
0.821900049,
0.6290653716,
0.5788240055
],
[
2.2030301928,
0.9553754157,
0.141276226
],
[
2.6140549057,
0.7649953231,
1.4811457952
],
[
2.2388204931,
1.8782324983,
2.5398166741
],
[
... | [
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_3931"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1916/MD_4430556045108988802441916.json | null | {"dipole-moment": 1.4438, "electronic-spatial-extent": 1042.0257, "enthalpy": -422.473265, "heat-capacity": 29.626, "homo-energy": -0.24585, "homo-lumo-gap": 0.31043, "internal-energy-298K": -422.47421, "lumo-energy": 0.06458, "polarizability": 74.98, "zpve": 0.158051, "hash": "4430556045108988802441916808457331158471200951623415046989381192629528436606372326424848072743831879741299456731857472794080374382953158443887699208035964", "id": "MD_4430556045108988802441916"} | {"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.