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_1009573434220200457841630 | 10095734342202004578416302756171352583441500186550825243334277780637330359619780096992722707157660735336254499025586011099956097906028753393721401578566983 | 2025-04-16T18:26:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.295827 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3335139919931274352217474 | 333513991993127435221747401612733799574612772128034342860807011936256356396689099930713833715322920359577587542038079121433458327995929978173311477896181 | 7201776206619827455271753082246681595011307924325901482178781014506586324491172535113091801937006150339789843975979216319856190269107956495240024166256392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6260586,
0.5044551,
-0.0541829
],
[
-2.0461717,
1.2913762,
-0.0033773
],
[
-1.8686021,
-1.2873899,
-0.0732965
],
[
-0.7625753,
0.7164172,
0.1186108
],
[
-0.7692931,
-0.7555773,
0.0577262
],
[
0.2915328,
1.5835797,
-0.00... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3631"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4982646099499025792893773 | 4982646099499025792893773739586535745533083875600112816938869473442418618415509549152914069676476374920226031814616869415936853977655698957415415420012235 | 2025-04-17T18:48:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.7284 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7081508851952855000161335 | 7081508851952855000161335453110366787050121203199988748668969536315930966164876152838521716290381634328731943922997197083927120679157423244578013965693625 | 10472066546144645780963400654227574336060059818381584171829050131928498422556974488543279529566492698829588740230163701580420059017499136635812283688353054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0232727,
2.0964367,
-0.7857549
],
[
-1.9866811,
1.1555682,
-0.5077893
],
[
-1.7729317,
-1.3580544,
0.6127906
],
[
-0.795568,
0.7136589,
-0.0783234
],
[
-0.8093779,
-0.766375,
0.1032487
],
[
0.2901508,
1.5313151,
0.22561... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3283"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4987315475278186976228234 | 4987315475278186976228234814420903428541277056390920038165802843133316385272350696497672271967050516172048769930171609670923043722395869615408725455892981 | 2025-04-16T18:49:39 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.505356 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1110708373299024903864997 | 11107083732990249038649977267012734836837572932395790969841788573235337323006677125126260995457770807315902774382849249499554862421320670264939875859761553 | 10025648093699839298689407932325770561182694154308877868084966422211323228135331780779220674459675626701530030192170482046262641375159747526701134292541224 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6304829,
0.5511248,
-0.0455487
],
[
-1.9649341,
1.2828054,
-0.1265764
],
[
-1.9825118,
-1.2895664,
0.0598211
],
[
-0.7641741,
0.6831261,
-0.0268442
],
[
-0.840875,
-0.7883483,
0.0215174
],
[
0.3204821,
1.495736,
0.15539... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2651"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4982392143864597406143221 | 4982392143864597406143221450783727119351506670479272998171483352481489240258993788293824793233549894086063064264600046285710844111066478277144880826314516 | 2025-04-16T15:18:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.394823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4690378093423478856994839 | 4690378093423478856994839678314174364988954784731182166671012924338388780613743273737754214602525230250232555541286731430502837689246466554355482656155894 | 1295844462141367555429612958313775813603797162978874536280724673485649909670585092822083771061525702582875188303043378013704986513428559248060380799125558 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6413743,
0.5046713,
-0.0865654
],
[
-2.0461026,
1.298953,
-0.0438393
],
[
-1.9223907,
-1.2856662,
0.099368
],
[
-0.7695897,
0.746858,
-0.0653944
],
[
-0.780315,
-0.7868015,
-0.0173783
],
[
0.3234048,
1.6193898,
-0.01270... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4385"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4993189960508211040262552 | 4993189960508211040262552616078922681440469043673759400777382882246153752139413573133553882983568330486409449257982962594666050184822088031780375706537343 | 2025-04-16T16:28:49 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.637563 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5705979706399583013430876 | 5705979706399583013430876734012710277066960757205046872347262211973677388696314707747860097582626974653012501274915462589173417070561424967736806449725636 | 10087571980284792141357654132969258448063988474724974477850439313932591426904753554840474811987299447768537631647290242444924007915250102858316707988846031 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7495429,
0.6736868,
0.0143968
],
[
-2.001779,
1.3371255,
-0.1566776
],
[
-1.8748213,
-1.2890771,
0.1640119
],
[
-0.8256457,
0.8121261,
0.2198364
],
[
-0.7787142,
-0.7539583,
0.0993272
],
[
0.2195963,
1.5196878,
-0.02611... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1887"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4433743305615327693933952 | 4433743305615327693933952938352520497640702803787421657873055453053584650080138800215358981488299864737085329749314251082097974371549137378078471848309593 | 2025-04-16T21:57:13 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.767354 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1107171803818914796205330 | 11071718038189147962053307609173558515057838104145326008056573423931436118370070738185664554700051550669281618884257973148840086266030961745248399658042250 | 8522261871682010217744379180990364779514576569260270945183389973703025143531414944887423795191308426994622573344863648774311702973614307004013782586563042 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4696581,
0.2502265,
0.0158374
],
[
-1.9791359,
1.130846,
-0.1633185
],
[
-1.9194331,
-1.2417201,
0.1215694
],
[
-0.742912,
0.7455944,
-0.0720271
],
[
-0.7897692,
-0.7389046,
-0.0315648
],
[
0.2424798,
1.677774,
0.131560... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1578"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4438124994206612008827680 | 4438124994206612008827680840149589047188539020723370628572203257450269951644524953994328889504397301343896065485140781356792524208523022489086198241000341 | 2025-04-16T15:44:29 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.071534 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1890580029742069687316302 | 1890580029742069687316302227495178712708052805474055843860268731343214047861210112272073740994084965480276453014377572115651864363775799049696483471646273 | 3425272138165249667386609071850361336146491596003886785457446231640313540775509998196947533386186696217768098939790550026080403098479047127072256967048572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5961095,
0.4127143,
0.2679998
],
[
-1.998734,
1.1936648,
0.2911006
],
[
-1.9293477,
-1.281051,
-0.4027857
],
[
-0.7552859,
0.7054663,
0.1088818
],
[
-0.8164823,
-0.7788065,
-0.07904
],
[
0.336292,
1.5301989,
-0.0273258
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1031"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4438272200102400065693887 | 4438272200102400065693887739888845317977015063083053352613039061780111040163062868073375114874461736573425572184620312051019018164152468695836010466241840 | 2025-04-17T18:48:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.435251 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1243146398454076757110556 | 12431463984540767571105560851301279352402861343171836359747992372284554546822595329646375098939499623141679345239676708853117227512646013178896354500969065 | 8045000184080263838308505934095482317190178792530014519162045688512999956626507740940735076147406192218223671659149860137242864880312694033716588567723952 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6168975,
0.474986,
-0.0132006
],
[
-1.9624095,
1.2310565,
0.0151497
],
[
-2.0445556,
-1.2099111,
0.0306549
],
[
-0.7267321,
0.6705832,
-0.0232124
],
[
-0.8468995,
-0.817924,
-0.0368573
],
[
0.3291348,
1.5101307,
0.00197... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5881"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4440708631398007083882771 | 4440708631398007083882771006844205500044587179519133307908706323008591302839200510833313420127383693743123036739885914928539441997074305906854200951278725 | 2025-04-16T20:23:59 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.221011 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8232078408565083189779952 | 8232078408565083189779952207341551794241107769995844861383527695545437690323005108110002899086174487612403480728652534440238032395232383418850949850523601 | 4602486589588021924134715616918626082324561379687805877740507730806289407923354793204739424195460303408771087357428100929568908705804083846107588307034132 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4028775,
0.4364987,
-0.074247
],
[
-1.8487872,
1.1629669,
0.2520322
],
[
-1.8796368,
-1.2950072,
-0.4988534
],
[
-0.6691023,
0.7012846,
0.1513275
],
[
-0.8656934,
-0.8082013,
-0.0682341
],
[
0.3039676,
1.6697759,
0.0306... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1249"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4439153231900807577733991 | 4439153231900807577733991448228792661305804281684164043125916462191169279960865159341766853516035248624493675911418757548707397857458878336448582714957323 | 2025-04-16T15:14:08 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.506244 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3234805727726764824947165 | 3234805727726764824947165356480907339268641594434335636355623352170593312840862621470579730128100555512624235682547350993659237015222799115273980814525696 | 4374818991392158827108214200157012324434809608427889470904029828283076106575847255234249847973665445220218020370585162993041377775276788435328766959122561 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4291567,
0.0000133,
0
],
[
-1.9878123,
1.1497903,
0
],
[
-1.9878188,
-1.1497829,
0
],
[
-0.7684738,
0.7443751,
0
],
[
-0.7684817,
-0.7443713,
0
],
[
0.3375624,
1.5991657,
0
],
[
0.3375495,
-1.5991649,
0
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5601"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4439467608888858590864038 | 4439467608888858590864038418292726901268427586532967861442260923158975427104946008475809891690191587070767936982974594106236702047239586299423036081898308 | 2025-04-16T18:24:08 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.479996 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3932434473358524039898634 | 3932434473358524039898634820472968905952620423880343877521584639902906672382180924660775788463332849094670649819404536007893739959024214785131248510001534 | 2140112225646067411843695138533074154475860800086907102330766848234335171384751812462372440033291583551489620726189697555640026897289622730931532333928458 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6941531,
0.5139136,
0.0788492
],
[
-2.0749669,
1.2667067,
-0.0702688
],
[
-1.8887847,
-1.2699802,
0.0217073
],
[
-0.7952061,
0.7765198,
-0.0094994
],
[
-0.7639801,
-0.7266467,
0.0344159
],
[
0.3083076,
1.5939627,
0.0523... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5953"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4973146703524041266684257 | 497314670352404126668425761723703797090733395698276376646380611936545970504669159620025133019008008656555869679875428790134775622341757866432615897332982 | 2025-04-16T21:23:51 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.310272 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7787370232629728496780805 | 778737023262972849678080580307295942405920622407279746063761709524581170909292348906160421741562341834328668173361448305567383934304687118194242724897763 | 1649205435051379814223822025504289661768386241281581919037862511736850834782116153654575443893853258443279318832610416507204739396410076399671018743854204 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5726973,
0.4205901,
0.0832239
],
[
-1.9679655,
1.2233088,
0.1363434
],
[
-2.00338,
-1.2911274,
-0.1172924
],
[
-0.7225564,
0.6758593,
-0.0090141
],
[
-0.8297295,
-0.815895,
-0.1057465
],
[
0.3639504,
1.5878647,
-0.05885... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3722"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4981888317560940588490478 | 498188831756094058849047848101248135096766756603899765314877847485954487726723545274068937047764074745041515342249600094504371858107973949921137126704564 | 2025-04-16T20:38:45 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.40838 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1112936335745728125004760 | 11129363357457281250047607902454353278492294499580369186956764664663233633589425431141354758658915413533752639769778281046755681153488669426309122285700671 | 9205501400647465785118662505998580392756998290933396478946111774876065837107159559506088983488019985758569940633751254167151330662202625429829016899209666 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6704898,
0.5258615,
0.0665966
],
[
-1.995313,
1.2679806,
0.0785881
],
[
-1.9583947,
-1.337867,
-0.0183799
],
[
-0.8188051,
0.7067307,
-0.0124148
],
[
-0.8332954,
-0.7725427,
-0.0580154
],
[
0.3460682,
1.534823,
-0.05861... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5091"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4984664492579265502041009 | 4984664492579265502041009490940546101552354425909224464464902096059475766418708531444046239300127869797453748507349988440158314203802501778708268449649417 | 2025-04-16T17:07:30 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.361747 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8559433266567259941051676 | 8559433266567259941051676260737322267095011089721275117456379466135994518301572496362613583162753722272253507776496962156922460530583166497873085340874421 | 7970132190772781948123773355924577113730181510447687497771817818468541622845847563407468663408391932232643727580569994693659631676277999359309945708968398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7003193,
0.534341,
0.2552147
],
[
-2.0480765,
1.296891,
0.1734189
],
[
-1.9061344,
-1.2727844,
-0.1658865
],
[
-0.774721,
0.7537767,
0.0702975
],
[
-0.7724445,
-0.7453507,
-0.0867769
],
[
0.2741546,
1.5793416,
-0.065534... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1067"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4977009776799536022234215 | 497700977679953602223421506242566582826391108202505433112442180866303984069720637969556051632674971271456955676214263393390887165327992271923825911149097 | 2025-04-16T18:40:35 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.465827 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8550895440506853815964995 | 8550895440506853815964995184253465516729996852645537932373525040469997423729425126942413061443310730793397797661460781757309362407023699913186179980987288 | 6608585891218403933211773023139441327633574812210235093433065306409360811463961277923369652250154207907658735773821832974774148162994937735895928258154649 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5737356,
0.4047608,
-0.0765705
],
[
-1.9939987,
1.2394255,
-0.0120687
],
[
-1.9456862,
-1.2186489,
-0.0526767
],
[
-0.8000029,
0.7484138,
0.0788281
],
[
-0.780119,
-0.7840099,
0.069328
],
[
0.2755891,
1.5672772,
0.01545... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5042"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4996227415781252664656065 | 4996227415781252664656065059749025816357767805899910590272279726040686304107317519082122075464616214375464236850482993244319172967934113021512463798305905 | 2025-04-16T15:44:34 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,440.655851 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1685947831062024774635878 | 1685947831062024774635878602334527452723193117957032593594995844567147639862345518467671674377782433699366012411423865100337733048854879220338916379816771 | 11040594839933253817884916826697763701424643478398245016404292542628462688339995627676397407611690304420308308546986333765890621640618017229364871212633503 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5437149,
0.6399322,
-0.0875694
],
[
-1.833759,
1.2860112,
-0.1147414
],
[
-1.8469642,
-1.4093874,
0.1457908
],
[
-0.6639911,
0.6849673,
-0.0071118
],
[
-0.8293107,
-0.7438394,
0.0104034
],
[
0.374475,
1.7138592,
-0.0786... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_517"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4996941903400570146250448 | 4996941903400570146250448502583888285707852722280403228482416234442276471146899282588318774733419510132393356731684559335394020680953326921967493118541129 | 2025-04-16T16:29:01 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.693379 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1172140293221447922470508 | 11721402932214479224705088906545606453792964704304602127713042216527538352630860341093266166573903589876555993730182162016559243997323441343478382565049760 | 4937476237504851557108635228354976257803489797580757673078355515783563296798755841241248496901713446140599564234782979556348878562143816788541823201395384 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.551051,
0.3409961,
-0.0238474
],
[
-2.0709172,
1.2013242,
0.0361087
],
[
-2.0245978,
-1.2313596,
-0.0390696
],
[
-0.854927,
0.7510884,
0.013825
],
[
-0.9325221,
-0.7254908,
-0.0932842
],
[
0.3872179,
1.4376328,
0.072295... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_550"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4994846147229744311768326 | 4994846147229744311768326564056099904290178582940414694667479962547699455867613267433672755191999286119082129466627851474496090041373175438499844661669910 | 2025-04-17T18:48:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.609456 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3863317789969762782813173 | 3863317789969762782813173909608361380948733140203997655910145568706255413465362226391257176459756920366257059736793182401179303114664415887853196310829410 | 2110681599692207951737274281609226017885697924148709273620351875112905002958662301832700029749523148018453477425354612736023169400032229305191115080170582 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5116541,
0.2742057,
0.0364922
],
[
-1.9735597,
1.1456093,
-0.1236349
],
[
-1.9543963,
-1.2399624,
0.0798302
],
[
-0.7291636,
0.721897,
-0.1009151
],
[
-0.7838229,
-0.7244873,
-0.0462547
],
[
0.2509732,
1.6574231,
0.1465... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1575"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4994787848377036266571850 | 4994787848377036266571850639413183972855377709094314291814922669430927572018590602184730124494905978203422698999655773612373900304880202450804264637821558 | 2025-04-17T17:56:16 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.109802 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6480697821722776066396778 | 6480697821722776066396778944925942790128264578052154215368694940371917345805867353197747394697969082444854158691222916818547234837092989521354400100555874 | 2431766632175888818998355080117433302405978098625906938458670428968859464749107417174805850234950371540019146438938469546209426192409688940862361187859089 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8191558,
0.5713661,
-0.1238063
],
[
-2.0527965,
1.1997348,
0.1671221
],
[
-1.9565413,
-1.1251061,
-0.1153772
],
[
-0.8111234,
0.6403659,
0.0187161
],
[
-0.7686581,
-0.6996708,
0.0057114
],
[
0.2525753,
1.4991162,
-0.113... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2034"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4997792918746866551994802 | 4997792918746866551994802460610533368483711568796443956403679555754753208536054136400802162900500897038022785518608481504450843047603828782757735180156794 | 2025-04-16T17:17:08 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,440.825464 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1161230388083097574860740 | 11612303880830975748607407810465464344962419096014885238556025012258151153312174017583582402508502903893126761673232213308446002620021103425719884506094148 | 1841039702005220209176322262848576056252716092731194794138629952656924802625918185530754185203236810075371484170864526582486714365804315901241525916927022 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7458205,
0.4474901,
0.5123787
],
[
-2.0225958,
1.25217,
0.2622188
],
[
-1.916858,
-1.1140221,
-0.3458701
],
[
-0.7415099,
0.6420272,
0.0461198
],
[
-0.6749595,
-0.7624582,
-0.1285052
],
[
0.301452,
1.6451901,
-0.0095078... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_326"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4434395190673750127537762 | 443439519067375012753776266921548506823686052153840653976598149126287212095235355572150525268902527157009677894635285009564708060034794709571676722373753 | 2025-04-16T18:30:26 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.106536 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2609073905092054689426057 | 2609073905092054689426057307612161543963495576305138140837058335738650079995722938562120390124254089215882077117774069074622962971376124442043984124227297 | 4412389257153014399526236997369647278205269796940475239023467065705495062062279005253064029117672332585449321557771585572725383189634487016713292360737722 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.535717,
0.3167062,
-0.0212513
],
[
-2.0712089,
1.2330169,
0.0438853
],
[
-1.8732043,
-1.2861197,
0.0141128
],
[
-0.7575317,
0.7228115,
-0.1348651
],
[
-0.796983,
-0.6976865,
-0.0700126
],
[
0.3630288,
1.5557419,
-0.0307... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2328"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4434459970547586621148447 | 4434459970547586621148447953751250612934830762327348066010689290758684196191069889511776247499689818172204949115518724448218215978078265681135280219822131 | 2025-04-16T17:41:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.439604 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7903127883978458379636736 | 7903127883978458379636736310509838175833252191259424104972246460073484936185085905069863987288022781426160381035786201141946374593841042281152373326334503 | 2950584643070869800933169012425711251516960453229212567289578433387251865023927142979149255692867582040814079050415056957197904685183433733040197413087510 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6604664,
0.5866306,
-0.040547
],
[
-2.0103274,
1.2859333,
-0.0135071
],
[
-1.9736211,
-1.2633494,
0.0196449
],
[
-0.7765076,
0.6586344,
-0.007927
],
[
-0.8003641,
-0.7706196,
-0.0206584
],
[
0.2992237,
1.5480975,
0.0122... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5230"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1009799361843494309881508 | 10097993618434943098815080192013033139094744884007860291012481250796235842633582722811472477037185511287309331861782091854249453161666445045857879196561456 | 2025-04-16T18:26:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.491278 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2302747144859261977260669 | 2302747144859261977260669970893924446567579042361766128191346632868033723133481217230140869572592406605514391737696715302295624665439493861733837315238940 | 3630365401248238966818119080979678645926201420396077258427983198119966899866688191780329136473293158566714657981868625655330256992864558423149666287817807 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6326184,
0.5423163,
0.0958823
],
[
-2.0323247,
1.3137709,
-0.0780282
],
[
-1.9569714,
-1.2787528,
0.0287873
],
[
-0.8147719,
0.7146685,
-0.0049337
],
[
-0.828171,
-0.7527433,
0.0430745
],
[
0.3011112,
1.511717,
0.046412... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5969"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1009990390481800374854689 | 10099903904818003748546892775577459120055461340744585864890571064627431386476899198240500777015983349060914032529488399629412761796807735682662014204385529 | 2025-04-17T18:16:17 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.546052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1156183490128304628525553 | 11561834901283046285255533967100989161423253405978397154689251344636403621721944095707009717458508986027726031919754365932184674323171038952370480094075911 | 11159905758962913718770757414959196705824244344854770626435480118959934800668502759764953278656457974742439800949891296284480665263852223643881264666170218 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6190134,
0.5699142,
-0.1604416
],
[
-1.9510664,
1.2897227,
-0.1595744
],
[
-1.9950919,
-1.2755115,
0.1568547
],
[
-0.7508842,
0.6579296,
-0.0477152
],
[
-0.8289567,
-0.8128213,
0.0252144
],
[
0.3087833,
1.5129003,
0.122... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2491"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010121649979646112045123 | 10101216499796461120451234463517520681011563684418556663449186818119871278476592023902347634677049196514192496717378414034914747426004447147892915029960527 | 2025-04-16T19:57:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.49133 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9255270231977597565262737 | 9255270231977597565262737209659408854528322856028542893655428701538804201187385067184310849597436131917642520516765012046256813542026796363044933921386314 | 8637104429169713599662186214771719056976986716597999768290518226060866999678614186997375311831682450083014437122109688182974320253284049938718805382495757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5481228,
0.3486,
0.0957992
],
[
-2.0093825,
1.2146346,
0.0605313
],
[
-1.9636257,
-1.2329669,
-0.0114902
],
[
-0.7257712,
0.7046696,
0.0148082
],
[
-0.7762426,
-0.7529531,
-0.0459417
],
[
0.323483,
1.5861785,
-0.0627329... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5155"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010308835952766191108396 | 1010308835952766191108396185525227420786960578635581871475117129650253092437118079003049080555975321267202023395579334188240434884513114855681477373277403 | 2025-04-16T19:49:39 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.434929 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1281317907402082529631534 | 12813179074020825296315344288997365148055850413644263729054458967636109443650471412439729578153606875229740127301238015601496393470654908311270270038320731 | 10645181576062836234611548094998862656911355156588890393048311127999120142818949793160081195956867472711020636058275263345624755092702593582360663683532264 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.691532,
0.5282741,
0.1784184
],
[
-2.0145758,
1.2432309,
0.3383223
],
[
-1.9000135,
-1.3645405,
-0.3998159
],
[
-0.7998369,
0.7550852,
0.1445438
],
[
-0.8594903,
-0.6920979,
-0.1159248
],
[
0.3055819,
1.5678749,
-0.0932... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1286"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010492853900132123627990 | 101049285390013212362799033960010025080681850215512844482274143213946787887092774572078522576079579279016564791704770260394138995435863917271085160512087 | 2025-04-16T21:43:25 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.025995 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8416994212661551350095317 | 8416994212661551350095317622291173771330467285808864609495275330815296629302836265463262854284434936711553727882015301871219896807668327570451305758567065 | 923662084097797201480574337124370570066970226974268348852649955041731333913798770750843632948046765782134317112300895168877109641860315346711885770404616 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4991954,
0.3857439,
0.1199485
],
[
-1.9384891,
1.2072613,
0.3233098
],
[
-1.9665663,
-1.3207431,
-0.3381485
],
[
-0.7300429,
0.7166678,
0.0678714
],
[
-0.8516955,
-0.7802556,
-0.0788596
],
[
0.3284843,
1.6435868,
-0.116... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_796"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010467179694141013889067 | 10104671796941410138890670383665944780610950069133163816732098744029150754270379052014921000791222869936305882006054495416243741358748664247600557006745589 | 2025-04-16T16:54:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.917338 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1250396943884774532295593 | 12503969438847745322955936814818201577266670857107966246005430726968844763646634308149126984146498090261347628971308278319845385828860915678278947884544563 | 6138573889774575525891191062048430358364370924706097603837904979546206993684050675428242834522385967937573970862815061434373174996154541584044604837465815 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6704703,
0.6545091,
0.1714499
],
[
-1.9020457,
1.2826688,
0.3887919
],
[
-1.9512063,
-1.406058,
-0.3545128
],
[
-0.7704225,
0.6748417,
-0.0508734
],
[
-0.870519,
-0.7999952,
-0.1710135
],
[
0.2707477,
1.5277777,
-0.1425... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1791"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010559754797327594888407 | 10105597547973275948884071773595014876317034578542585176997259498982289593600507412061248176781522652246316603987230568344940942425914358973341274812171177 | 2025-04-16T21:37:17 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.534693 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1078812988919657627070660 | 1078812988919657627070660822251262221138948461996377228324680896674928112692561879023943646995241994721164029009563238558728404296299043026224447082409588 | 3264272964272477647528896335660372208364347971010240973471314105422150336450569117975120868671817225654368659982815693283563933940787211280008214398686509 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5030824,
0.2384474,
0.0399773
],
[
-2.0958798,
1.2395069,
-0.1432632
],
[
-1.9620739,
-1.1660402,
0.1223234
],
[
-0.7832955,
0.6912823,
-0.1455098
],
[
-0.8503112,
-0.8648778,
-0.0687036
],
[
0.32466,
1.4924095,
0.15064... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1850"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010732841486785691779300 | 10107328414867856917793001672562908834009347247119718904989278990318519793399455971218625346295434078668068408395296404463370650491043400749073419963250767 | 2025-04-16T16:32:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.120077 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7209618647763135455121665 | 7209618647763135455121665960957274736878330481141245222319637879818687681287098342198020316953050392924280407835489582984355784000578707600344648961107685 | 9950537857567761580115624229829459641918856181598646916063102512874221480308463630929093741386492616347608743896022917467115553078563733502484722101182455 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4292852,
0.3944808,
-0.0495423
],
[
-1.8878626,
1.2065989,
0.0846344
],
[
-2.0443228,
-1.2018237,
-0.0513607
],
[
-0.6622281,
0.7481204,
0.0983031
],
[
-0.8688697,
-0.8103898,
-0.0288284
],
[
0.2611324,
1.6761159,
-0.06... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1937"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010855403948750994667609 | 1010855403948750994667609634126163086430723982369423286109019953720646075354330090995805743133570920507027602506792467350575969696949821582709355529331595 | 2025-04-16T19:49:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.405572 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8786445622159116348903769 | 8786445622159116348903769862068344509729157997829931158442286706676241475332527293476503933720499842176386703271423584488799745806280593897092613203865773 | 805279175829827660928118334548159481355043417840917656879811919800520770738553488087496609536793684449282886565433826923381594852022416757670530614228720 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5279048,
0.3633174,
0.0910713
],
[
-2.046348,
1.229477,
-0.0432953
],
[
-1.9378947,
-1.2509948,
0.0223066
],
[
-0.7867346,
0.7616532,
-0.0543538
],
[
-0.7865291,
-0.7633636,
0.0105488
],
[
0.3239056,
1.5960738,
-0.00292... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4553"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1010985258154955995955468 | 10109852581549559959554682366058171238241940810061339051444172208525311312233043453858412972988991815789892966914629124209841137716095753539983442237327544 | 2025-04-16T16:54:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,440.864085 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1220822905965268469643294 | 12208229059652684696432942990186192581408979810066284420061010695922122293586097638068010041777160192795278024305417914690620454843826403466612916446541869 | 7976747050904670806676613119119234182124737538460980451635557490254048110397925825754442031633839095534654492350657860177662620325650826485335234363208625 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4742839,
0.5072903,
-0.1193189
],
[
-1.9406349,
1.2378832,
0.0663425
],
[
-2.0042087,
-1.2910738,
-0.1050142
],
[
-0.8127355,
0.7310516,
-0.1080475
],
[
-0.8505058,
-0.7192545,
-0.1518574
],
[
0.2073474,
1.6384014,
0.19... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_271"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1011322828488756779277325 | 10113228284887567792773252968689323504315186008033824017913393717468960033682187206392273247402973187201912454777404798123081480307486006904905939596323519 | 2025-04-16T19:01:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.740393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1219391180283910634500289 | 12193911802839106345002898996897641012681959281145323924672778419534299279091815652496929805809348691112772774675799201034709686821258085125427002870711631 | 2036209572892314041562178274132158406255983828005636259293916591706128128369321917751729852508398397267356047279973027731780253857178273837294275862966665 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4783769,
0.1943685,
0.0466706
],
[
-2.0953104,
1.2332349,
-0.1414526
],
[
-1.9739252,
-1.1775347,
0.1277941
],
[
-0.7653157,
0.7046946,
-0.1617167
],
[
-0.836175,
-0.8606101,
-0.0656394
],
[
0.3194677,
1.5024072,
0.1590... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1851"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1011417723585923679694858 | 10114177235859236796948588293603655140730034708809991440180769779913649819649652408872184971044032525776074094429597467217578532211421042160618048613358785 | 2025-04-16T18:55:31 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.420752 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8693113160365739766803800 | 8693113160365739766803800463778916806989997282087897274513398146319106571542823444332326132971997256363244789096327127542805816731260660666605433741185979 | 12967043007468905936398371590852651874841164130647119768138188551451488582133228297188737585553759806500781695707965053173769587962624778911361259130009156 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5762298,
0.4819828,
0.0726237
],
[
-1.997417,
1.2659608,
0.0506599
],
[
-1.9602938,
-1.3442823,
-0.0300629
],
[
-0.7976813,
0.7265126,
0.03201
],
[
-0.832359,
-0.7708707,
-0.0321541
],
[
0.3208359,
1.5411945,
-0.0436762... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5081"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012400936439499167556110 | 10124009364394991675561107135239121185980754538239965895263273469055763761587194537553869893658185826688066392021666246428241135382252056595441089579088662 | 2025-04-16T21:44:51 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.348262 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5179008578084863156943693 | 5179008578084863156943693855988189085933542006853965064508734635123754362599184080200542657491753358179227814230545066037186113332707253414127596300080644 | 10151465240554186057899817001728906119165010099200519528724637240995369200259561003561264366261743543655353105366140724811645809608150369137734229598047612 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6675541,
0.6531864,
0.0217355
],
[
-1.9433432,
1.3225331,
0.0433428
],
[
-2.0495517,
-1.3685781,
0.0111495
],
[
-0.7692288,
0.6660354,
-0.0392137
],
[
-0.8979621,
-0.8183029,
-0.0374155
],
[
0.3367865,
1.4867504,
-0.001... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5850"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012582181895624974680716 | 10125821818956249746807168270218405956328057873324600109386775145906225911308038645177921724965469447844056322569563827177467021581504842699965141124226233 | 2025-04-16T18:47:56 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.702664 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1244913269204398347277299 | 12449132692043983472772998167417707318674706140756084311934440306636318775724289979553660684556812741147233168402633447228159631782672635148445504353518176 | 33673427340343888829284297094260103498234152866034795858113045120528374491062343741003480815734920611768649471009277782378823484027368831285015455419399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.698074,
0.7039721,
0.1770067
],
[
-1.9061532,
1.3172288,
-0.1340127
],
[
-2.0391666,
-1.2282793,
0.196869
],
[
-0.7309112,
0.6387762,
0.1056898
],
[
-0.7590498,
-0.9119919,
-0.0323153
],
[
0.2730951,
1.5887151,
0.091506... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2081"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012759599902908073070904 | 101275959990290807307090474009695472331590524300644352373761778363376117925519315570608018949243917802697063658953273642565242005452551415915814836224013 | 2025-04-16T17:06:57 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.477506 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6173377666899623388559973 | 6173377666899623388559973445966690532124261710352674764884637275709312368586045190889660012051320815532971960193115524243801009811065771510399958968614985 | 6364767046130673718474313681121320443795576575077044496720391552979524396481768522311484261164761420235502574859020919569189046771410753764073432508029773 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6522446,
0.0787832,
-0.0713435
],
[
-2.1075115,
1.128492,
-0.1290325
],
[
-2.0043677,
-1.1956573,
0.2048611
],
[
-0.8619551,
0.7488094,
-0.008905
],
[
-0.7900308,
-0.7293193,
-0.1628947
],
[
0.3908537,
1.5981957,
0.0781... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_416"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012825568045080879169724 | 1012825568045080879169724309802146033450255926066875772507159715781661683269351505786439197925799500217488635157356470104020910901734885648093094114796857 | 2025-04-16T16:26:57 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.101037 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8031631869640113131300054 | 8031631869640113131300054330331392361626823946796050162251095433916892467874239803515210921311529171683322510127855984433674145394647590374172418081677570 | 9689009013163468370602183477141717450164011616071931967354424573768073007976148532585408868545593089385150917452078810346921858300024241308113009585955918 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6365794,
0.5781375,
-0.1382351
],
[
-2.0226442,
1.3218007,
-0.2224087
],
[
-1.9378227,
-1.2846985,
0.1833964
],
[
-0.842973,
0.7208427,
-0.0623214
],
[
-0.7901379,
-0.7715498,
0.0230434
],
[
0.2933942,
1.5054073,
0.2088... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_704"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012827388662809436047230 | 10128273886628094360472306884075532029869761139189825752441175779466768129282590555292965375613740498820686132781661695486528413064684382222815126008003436 | 2025-04-16T20:38:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.512375 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9101826274865452324581447 | 9101826274865452324581447791043239413008730844198173493455169039596034016756739085072932873739697943630198661621270109035061112765239452298072045823188937 | 9599976817845745643671420066871966141151204151753116079168714477481620263429216348025841396126235087036523354318239875001112840902855875444854651935086462 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0003641,
1.6829969,
0.0007031
],
[
-1.1546105,
1.230705,
0.0001511
],
[
1.1540193,
1.2309786,
0.0001511
],
[
-0.7437862,
0.0068639,
-0.0002138
],
[
0.7443576,
0.0055154,
0.0002263
],
[
-1.6025056,
-1.1015737,
0.0001709
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3379"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012801243352916485935891 | 10128012433529164859358916337581532773928364418388663048503163301188857051021852646242043147516080607667019377984617211150736143741560830365110619323969059 | 2025-04-16T18:01:59 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.340759 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5556274069654032181694866 | 5556274069654032181694866521996998694381733785420355082351209228291627619752273534111408929506519198727687368760416118811497685982842598919061367523373451 | 9853515725726852709530931620066969667517728630091431053342509027755866227732460477934197026931040955175628018435038644391698285502985840773153154850992111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5967829,
0.5140192,
-0.1327875
],
[
-2.0463876,
1.3014206,
0.0710457
],
[
-1.8866102,
-1.2442662,
-0.0648036
],
[
-0.8012976,
0.7730539,
0.0423068
],
[
-0.747157,
-0.7293023,
0.0117007
],
[
0.2878213,
1.6218752,
-0.0824... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5793"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012939391335656379240595 | 1012939391335656379240595585280321210129067557674400518641027614889080615105062838660450833005234688955830675043454440432643576304826007097151878266780685 | 2025-04-16T18:26:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.466658 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9372762370109733836360773 | 9372762370109733836360773288723880721866597307429337758348725074885822713192329178729620711697271047110786133952869834978409720596798092402492200384941343 | 11344034461069453379676221782798095605329131966275961115158030932273082050743563436936863923414412251332084718641283063000003478439808399792119145853178446 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5995289,
0.471486,
0.082018
],
[
-1.960669,
1.239568,
0.1229279
],
[
-1.9853531,
-1.300748,
-0.1277118
],
[
-0.7607878,
0.7323257,
0.0037685
],
[
-0.8435837,
-0.83088,
-0.0758217
],
[
0.313176,
1.6260174,
-0.0282943
]... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3735"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013036404914954969202134 | 10130364049149549692021340751747045153847544048707590922736652405207555279772507057814857063212233813354903952925522123788074544754257254910774384653268532 | 2025-04-16T16:09:32 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.38347 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5268868729216625035834044 | 5268868729216625035834044189567507789260340613717569061261013071778718899335444700123656758908815529507242542211362111513585801314113979917618016543285814 | 12532189897537895310736491247061478799031453793172597736039928727933419825231278270097445510059021334635779672763711227087841015307147977049399793443726959 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5564664,
0.4234783,
-0.0635828
],
[
-1.9802649,
1.2184442,
-0.045842
],
[
-1.9633489,
-1.3193993,
0.0134178
],
[
-0.7857394,
0.7526221,
-0.032569
],
[
-0.7945596,
-0.7560761,
0.0163457
],
[
0.3013584,
1.600793,
0.069030... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4679"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013003789066668300166825 | 10130037890666683001668259986946483448300325128165151520230887983910646691246133318339928645258053130679272816821707997867433229585017880135495868546120113 | 2025-04-16T18:23:00 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.751963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4432771697139878171094611 | 4432771697139878171094611834288658579396307087200236144735951525831468154288293796305838775958219279158675398378535702523643664623806095711633327486855660 | 1989741730161397933472956868901866836051974584548219720424476270485019020832239339176125569801470787829751285080756304931234130167174997102454018686394045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0999061,
2.0522804,
-0.5861277
],
[
-2.0015894,
1.1095123,
-0.4283826
],
[
-1.8360724,
-1.2410914,
0.5344087
],
[
-0.7939767,
0.7051544,
-0.100299
],
[
-0.7849135,
-0.7671273,
0.1221104
],
[
0.2412831,
1.5193698,
0.1811... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3257"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012096792470535467537707 | 10120967924705354675377070276055294686293130299256120508437754945744717933106319512317878247973781598532913840917245322808974745551128708033262084786344476 | 2025-04-16T18:03:02 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.36072 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1021075873798421141369874 | 10210758737984211413698748084106809774639132947140604200902935182454337475860214136423632669931341100093740502407907791930557598294392291385106628736322211 | 11940178346420497171904850892570592083619534252043043080143174951419713328775179102090151106993821357412162764566078757569408405261417693284272559286830125 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5666719,
0.3677884,
-0.0070324
],
[
-2.0398673,
1.1971557,
-0.0250264
],
[
-1.9572722,
-1.2453851,
0.0346521
],
[
-0.7270478,
0.7338396,
-0.0795896
],
[
-0.8223157,
-0.7780542,
-0.0384565
],
[
0.3444656,
1.6244322,
0.06... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4698"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1012070872124660487995051 | 1012070872124660487995051933696544683744671729589507008577355823528907914174142213203469474477266219497244646690332071440390181810374733375706874447006557 | 2025-04-17T17:45:49 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.561713 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2881983835559348058796174 | 2881983835559348058796174601585578423151819040331778504405078596371006186994842084510230298307050312836307625182556123723436123735586269623310900824040392 | 7849628854654319395360874853857075418305135480595462093452579986164455248311270466659918354048057033190532286835898790032388288471331664059016044877775527 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5986147,
0.4665603,
0.1236452
],
[
-1.9840345,
1.2499175,
0.0430833
],
[
-1.9488998,
-1.2732941,
0.0778653
],
[
-0.7835198,
0.7499265,
-0.006184
],
[
-0.8096975,
-0.755698,
0.010905
],
[
0.3085867,
1.5908313,
-0.1458379... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2749"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4442316198141432384420526 | 4442316198141432384420526498542738187535591744305664908903192697046053921444972528816237561351981206513638196029213771706983386913162918036047881550522140 | 2025-04-16T17:24:20 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,430.047337 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7854622188701288349167715 | 7854622188701288349167715852921469080346904703993044245522279471432686751992465044615520549680489253915098343671422132150527645384747632952747737601318848 | 13326922965963302516262442085099228426055521660562433211463003786695393959330168218698834364055274829931900358250482785632378901575153937219436814408983051 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.465471,
1.887371,
-0.183069
],
[
-1.0049858,
1.2078323,
0.0049852
],
[
1.2792971,
1.1532035,
0.1442304
],
[
-0.7848755,
0.0050762,
0.1181063
],
[
0.7188086,
-0.1284629,
0.0210843
],
[
-1.6516765,
-0.9759878,
-0.0500998
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6651"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4442279988763686244164745 | 4442279988763686244164745322814745868126101566811908204453884110328432109475955586768445217415000405462619156589030385677532575485011416468830620235595659 | 2025-04-16T21:09:01 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.494094 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8142219399514650733909181 | 8142219399514650733909181460833958922261884598070685670437571785133487956637859408918135666984882361150097307951029036371252401408809349633841683251883787 | 4043804689041044939441136745163772809641040304882532946320052189969384266972592698567749672393089846217791054928175816786000032679598009284153755957912907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5366718,
0.4596555,
0.1329292
],
[
-1.9258406,
1.2699124,
0.0611041
],
[
-1.9837356,
-1.2235344,
-0.0844459
],
[
-0.750888,
0.6889777,
0.0428878
],
[
-0.7909126,
-0.8208856,
0.0035102
],
[
0.3253472,
1.5744548,
-0.04333... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6193"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4445422394713943113535490 | 4445422394713943113535490604699705846766756711376455712492107845040201776344202734045406709587694944664812289107584604022960514526889559792816408815532944 | 2025-04-16T17:24:18 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.403186 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1008077156664020249745895 | 10080771566640202497458956337622438976613484054738353363829472911703169056418825610757335497067034790382253641030755430401340518439719811227693733730167646 | 4643230341815410378567087412260914213578451879806261729165419703840006222072711701443859038268385495159179754078519569120257697942106967720030247462954614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6433087,
0.6530332,
0.0060028
],
[
-1.9460697,
1.3490365,
0.0422225
],
[
-2.0271563,
-1.3664478,
-0.0667362
],
[
-0.7422962,
0.6896492,
-0.0050805
],
[
-0.8876973,
-0.8267999,
-0.037248
],
[
0.3396586,
1.520255,
0.05447... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5708"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4444890789454970694042246 | 4444890789454970694042246362134096052472282638096242744001082922234870842911404483226672081970000622532058430541566416546321583723781111199571794359460524 | 2025-04-16T18:08:07 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.456932 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6549794232352025841416967 | 6549794232352025841416967234731813188783699861078258908883942723958566971389396279532991205013927409513524791753166077242787606593774607575283079014941089 | 8857921756350169568496663476003071822738908086909205758089466894750571015693827039758134919901194467971840021280581213637022035615437149356478522091797302 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5487046,
0.3300251,
-0.10438
],
[
-1.979225,
1.2086442,
-0.0381159
],
[
-1.9897589,
-1.2118304,
0.072388
],
[
-0.7281066,
0.6916066,
0.0044149
],
[
-0.8116494,
-0.7612075,
0.0142696
],
[
0.3355921,
1.5445955,
-0.0156377... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6502"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4447364018096800635328390 | 4447364018096800635328390503527845214625025627071055259318424133204360675373661363640366191101939408525228388230707177726203292913176834964754362082890525 | 2025-04-16T17:44:01 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.291671 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6057159893894842053077441 | 6057159893894842053077441923533305497692288883371881570047715870084882390962289018499064199904050324973482107989277469524730589915896143934690760614742983 | 11582448980695333965407674331443510617394315670203906067963835872815801745919426786751411647676986781240803235709176029336214204127505506921886515264754850 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.44865,
0.3195482,
0.0122049
],
[
-1.9907759,
1.2075959,
-0.0029066
],
[
-1.9532272,
-1.2929494,
-0.0030253
],
[
-0.7437474,
0.7659626,
-0.0607348
],
[
-0.8032087,
-0.7779414,
-0.0300242
],
[
0.3262966,
1.6127069,
0.0576... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4994"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4453608964453410706340428 | 4453608964453410706340428424864399458871505600836667338125453025264026385373055364334949594185783899508761130302921246614446889145950127714930573960969219 | 2025-04-16T17:55:11 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.93256 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3508590079871689775716791 | 3508590079871689775716791022031519162539558955209215958554471110393258779628042934980906196031310931955552510789947977554007933799106770175541067964262064 | 425123711411545668473858472551716399948002847982821655982164140562952940485850339202878766613605552684093478394562406808420133011435063979682365442678852 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1129348,
2.1745057,
-0.2176924
],
[
-2.0825893,
1.2054316,
-0.042009
],
[
-1.9047749,
-1.3756194,
0.1541473
],
[
-0.7953739,
0.6908946,
-0.0147793
],
[
-0.8438042,
-0.7725584,
0.0186374
],
[
0.2876162,
1.515961,
-0.0239... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3202"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4458820815697632642641895 | 445882081569763264264189534886424362001671337404773246225743080348503670025526222486866182502208315605535522379440034554229305673698768190265221270612991 | 2025-04-16T15:45:01 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.713857 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1339669666274731693520419 | 13396696662747316935204196240332412822286446452616691623514218531137119951097331043212469148013509145605706685099903006948614937329329671975152045795791639 | 1164168978946356823966898292257640395674861944204970878045645156549742562963855169381308103927316020263655143638464357923685563277323226013982920417818058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5853433,
0.5320523,
0.158306
],
[
-1.9894533,
1.2625964,
0.3474196
],
[
-1.8819373,
-1.3444766,
-0.5019198
],
[
-0.7631388,
0.6938981,
0.1465745
],
[
-0.8454203,
-0.7861701,
-0.0734411
],
[
0.2346782,
1.6052347,
-0.1485... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1757"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4456160884166862234574475 | 4456160884166862234574475142979281319845061226188039673604457779384748912089482563455044058724547522005409463516245796150200722371078831182590787899378564 | 2025-04-16T18:29:46 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.413479 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2244296182863523024342579 | 224429618286352302434257991503913999903468649971216234697342768578264259807676847295725853970382391437232685278526710252564701988579726172477527242481055 | 2548895035652542133039727741327989991552737594582080692081191861150481971269787887418008104354627327467738428233090093691988356258214530674239003715640409 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6456857,
0.5342909,
-0.1253665
],
[
-2.0002948,
1.2763927,
-0.0723688
],
[
-1.9816628,
-1.2652977,
0.0516371
],
[
-0.7778006,
0.6834579,
0.0115379
],
[
-0.8299214,
-0.8226553,
0.0570378
],
[
0.3262417,
1.5896387,
0.0183... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3896"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4456896048522970173553806 | 4456896048522970173553806224579419268042347327912482673094063797780843475202521111668716153773411508456666420351206353967384986018094252800811214831419597 | 2025-04-16T21:09:01 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.462321 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3616879396147631166540405 | 3616879396147631166540405758469915376369777518905505126455136714390304922321352525884926877072948376107423344040416897948609058596221516134462610567061018 | 7346947047351322768989819400865704905560590945259502941804955401877559024240139779346610857701304525895882731531391634833894520223933761343717365227853300 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6700698,
0.538615,
0.122741
],
[
-2.0663933,
1.2910391,
-0.0768047
],
[
-1.9178826,
-1.2743457,
0.0227077
],
[
-0.802644,
0.7458999,
-0.0083646
],
[
-0.7879997,
-0.7315529,
0.0419931
],
[
0.3157827,
1.5585654,
0.050877
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5960"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4456131167002850124994704 | 4456131167002850124994704957970196354395887819965080754645312684637827149296581721763321284896578855578192153524063462991662916332975706927476549004478801 | 2025-04-16T20:30:11 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.765105 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9049842617191700042437905 | 9049842617191700042437905854425817597107129755879841086103212215042338141967032968758286313828320013855388452171499722887434729688435051964335676925086558 | 6919367038313096535456327227379601688204453413918134241465892619705950814153744134994058872792279513663816488517612241204452709922134824923712700394972760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8411376,
0.8524436,
-0.2298723
],
[
-1.9665787,
1.3400266,
-0.1769254
],
[
-1.9535635,
-1.4411607,
-0.0272716
],
[
-0.7805619,
0.7249663,
0.1400255
],
[
-0.7806225,
-0.8066079,
0.1618715
],
[
0.2828446,
1.6472517,
0.213... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1820"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4451466410525538542351651 | 4451466410525538542351651403581550670809476922087695378421383378429711317854268252572963255449945832471492534707968534303417743037125588416205436549454283 | 2025-04-17T17:45:49 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.086028 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3366350889175286479399413 | 3366350889175286479399413218503322052009357381322264613200994355257689842163794720735376968548777748362676134812053028825835036892963243485066036741763510 | 4585183110104465299009871782829403854693052226573274174705031286306214961717500911577198265816525429496883484132200020613411528849099576073656366667525929 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.623453,
0.5235704,
-0.1056906
],
[
-1.9600069,
1.2895067,
-0.0511182
],
[
-1.9820167,
-1.3194247,
0.1912931
],
[
-0.7545034,
0.6863225,
-0.1421788
],
[
-0.8505738,
-0.8423951,
0.0076244
],
[
0.3187445,
1.6586911,
-0.055... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_946"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4451469357014514673862053 | 4451469357014514673862053770358840701797091829750857938313865539308718727237131243712775005948555833026106301183221260030726746066396557413905066069862122 | 2025-04-16T20:48:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.479023 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3711615912606719265305960 | 3711615912606719265305960672298792857545322217700159550350178153607508006163199436046715924807210980392014345722871391991779614099965424022975737764732943 | 212165551211455708293326564735253147216729731784700297965464433120702556467821877511306239287640593288094842998115116025024202451417056074473549934285256 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5906261,
0.3435895,
-0.3171852
],
[
-1.9616305,
1.2376884,
0.01846
],
[
-1.9826502,
-1.2440091,
-0.0573493
],
[
-0.741398,
0.7456737,
-0.0415111
],
[
-0.8329448,
-0.784637,
-0.1497317
],
[
0.2911807,
1.6197201,
0.209003... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_267"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4459532401210195334733406 | 4459532401210195334733406923084709850208274546628071169173440351014770896666810443718270320762394556409815207569499076293281161843258812628401174360062022 | 2025-04-16T19:03:57 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.253869 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1044378489810902077096838 | 10443784898109020770968382743108111262274423444265504120459417224464384646530403308877917122435696078022550636364058240090460894807107424126681118554878458 | 4999446171444639441897591884701369482845183368269698070449586529485874821086701523267763865350572906544911566936960528913014795301419490043714333110580662 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6583756,
0.4425529,
-0.0748805
],
[
-2.0245918,
1.2024263,
-0.113193
],
[
-1.9089528,
-1.2653809,
0.0834188
],
[
-0.8034199,
0.731112,
0.0254248
],
[
-0.7938567,
-0.7107507,
0.017838
],
[
0.3027238,
1.5639212,
0.0666669... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3940"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4457875449407901621649429 | 4457875449407901621649429250308394659446880647240863649738819174248797640230745822933341808225989144998764761052588990595174746412698043557443462697625959 | 2025-04-17T18:48:22 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.354984 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1037392157893991986028778 | 10373921578939919860287784126554676748369124803275168894032886360432366579479254725665531901136667574502095814659022400026826424001709156003459615736405005 | 11745371032277208904768770319251655800362354387959779986658177570341758400763884366728603040957944524287078963528931225593770272976880108262414131395190426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.604626,
0.3251153,
0.157783
],
[
-2.059849,
1.2029721,
-0.028659
],
[
-1.8886573,
-1.1716548,
0.0166093
],
[
-0.8087789,
0.7748575,
-0.0105126
],
[
-0.7354962,
-0.6793312,
0.009919
],
[
0.2902754,
1.6060097,
-0.0114954
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6388"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4469414158882966205586048 | 4469414158882966205586048886429772274734959441597943947855020398670859231017662891938264570119479993823152295050566219350617718592724661504325465131615778 | 2025-04-16T20:11:56 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.270227 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1910478380169386329214549 | 1910478380169386329214549561208841765699245589256620427332935316258034376278264137336680671015791056783157076698798330954474594708558092205377097709723379 | 3331211164713631865125482755182281955293896568524305763407034218891079506771268344463073894209864767494991317358045314837523703287624883200730485134528841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.566846,
0.3587982,
-0.0886915
],
[
-2.0180476,
1.2481598,
0.0370471
],
[
-1.9663996,
-1.3088389,
-0.0853952
],
[
-0.7670094,
0.750323,
0.0664402
],
[
-0.826406,
-0.7608197,
-0.0189448
],
[
0.3029179,
1.6535785,
0.043172... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_831"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4469200912136905853001082 | 446920091213690585300108285929701934045438092140001600038701322000777812385094494135279335357909412186046394330145838766131085608875536353763147620334153 | 2025-04-16T19:05:33 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.416619 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1354714637928750230084339 | 1354714637928750230084339917735409115542438437109512820488177504841279635480717804987241807758223209543897091120027060918628659789974416818547255358624940 | 8381388999347966450729439056534316495704625121177111795934062295373581225983645484734991070274573185672984897368152909750258681419610589436328059607678777 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6656904,
0.5244038,
-0.0293873
],
[
-2.0423677,
1.2755553,
0.0212937
],
[
-1.9235997,
-1.2974617,
-0.0915178
],
[
-0.8202421,
0.7543742,
0.1106166
],
[
-0.7885857,
-0.7340855,
0.0104679
],
[
0.2806256,
1.5990568,
0.0073... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3646"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4464210553017351854174320 | 4464210553017351854174320015485691137966680972656762838282942672125118347187679693970478497944994960012271161002695826337682248151928107144917997992976121 | 2025-04-16T16:31:33 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.90031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7609449522769179399106932 | 7609449522769179399106932527518161965254227674953471542807049354309258531098551489533567678466215553308246530615907345316891407311029765118675490505182153 | 7357493631394486896990638026401460855316497591558840050305608026980664409526533976617486890084625008981565897115633366982159332358427294023562925309286162 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.709913,
0.6005476,
-0.1584155
],
[
-2.0001103,
1.280793,
-0.1575166
],
[
-1.9764187,
-1.3527057,
0.1809452
],
[
-0.8101044,
0.7666738,
0.0502532
],
[
-0.8544988,
-0.7725454,
0.1212807
],
[
0.2980218,
1.4778484,
-0.15385... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_225"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4471554840088661060642560 | 4471554840088661060642560932025392830736263544603186833940597715532426490737953555832575592792227133118521561107421977044331315823847966819511591226682787 | 2025-04-16T21:31:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.320371 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6465165354804309040614946 | 646516535480430904061494633071440747430728594651404391352878895092125313351618526510402715415939115698457633793038527251869536029448587159978543914568066 | 9943383359206097321264079792060228988164465050635851494817937582077134058798881299250503712345007395503553260677567715414756257964815060802712858319874885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4882972,
0.3522262,
-0.0400027
],
[
-1.9975761,
1.2442203,
-0.0398449
],
[
-1.9494727,
-1.285961,
-0.0051103
],
[
-0.7648227,
0.7165143,
0.0665614
],
[
-0.8109021,
-0.7480175,
0.0592418
],
[
0.3089275,
1.582788,
0.01182... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4902"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4471790971753239543908959 | 4471790971753239543908959004965709931586285810531087651889079551677197689697929552265944824065176978046798481679308772162490402440584990972847877346912713 | 2025-04-16T18:22:53 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.487416 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6824156889432361620289285 | 682415688943236162028928545274638075468111146539909268971946603275829393394235238928767567165221217798712682202596860526759455293349434883901228842008506 | 3242325763459154909303970071258107817590842020409396942484714834964607283454782301656016882548432079794461158339891156975957850478503965671390256916764910 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0060825,
1.687233,
0.0069482
],
[
-1.161764,
1.2383576,
-0.0080826
],
[
1.1531506,
1.2285341,
-0.0080826
],
[
-0.7540406,
-0.0039059,
0.0003668
],
[
0.7489252,
0.0124607,
-0.0093398
],
[
-1.6076404,
-1.1110185,
-0.00698... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3522"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4460167644146159674066580 | 4460167644146159674066580357119588637230380265048620003845169770012532480105154721778202147576442824420004336711103620331535196694244545052967774741150684 | 2025-04-16T21:51:46 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.373403 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1088348909777196831242635 | 10883489097771968312426359742854648641724342350348487273501435996887276548852536727998654979855788771877437802782672603443007519434057846477618913348045886 | 10539889465024090702684037263988210497666814821560843272337567594215249549500698760763732366258056705434341272677702253005655780858880319826380471025102368 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6226828,
0.3705422,
-0.0716771
],
[
-1.9996215,
1.1741309,
0.0221343
],
[
-1.9170238,
-1.2341859,
-0.0363402
],
[
-0.7689565,
0.7307973,
0.1110327
],
[
-0.7846133,
-0.7497283,
0.0516712
],
[
0.3292778,
1.5806876,
-0.064... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5468"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4462316532518423619523889 | 4462316532518423619523889707132580283357468802807432603986599502207283154618429429086049512663570645418375293405258035159550339050954397412507754016250007 | 2025-04-16T18:12:11 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.320477 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6557734969596633697814640 | 655773496959663369781464086496697760776127546037355165923722774927257521745455146045299130058873978460476028514626151091583702154177316130990921939372708 | 4729699314762748738534333669178728103327146352995363574370528524530305675400532618022696015937784101335546044760246726146265461579370794663517290501318588 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5802579,
0.4020205,
-0.2110625
],
[
-1.989816,
1.220394,
-0.0244078
],
[
-1.9530126,
-1.284857,
-0.0684021
],
[
-0.7497418,
0.6952584,
0.1076203
],
[
-0.8219677,
-0.7954159,
0.0354075
],
[
0.3233742,
1.5837553,
0.087500... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5586"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4461793383819994059989298 | 4461793383819994059989298824298512755913712714180927101185901339403993153610806440421265137937985604210129917596630792380451704087070629461104090198799639 | 2025-04-16T17:50:00 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.304008 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1153858282656674526443321 | 11538582826566745264433219488052536613919875184250363831337806474337795520289952936671838884228121121489442183509607329127920960492220164789217560367584381 | 6744525406425585157489591966317435909368753082965642760105311509512926862062332427916628528152541735300666384810129714424694035186234682563710839447559217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3454359,
0.323789,
0.0718381
],
[
-2.025463,
1.1133526,
0.3402948
],
[
-1.9933294,
-1.3252371,
-0.2095819
],
[
-0.6934181,
0.6969744,
-0.063321
],
[
-0.8188214,
-0.7109382,
-0.2675434
],
[
0.3396817,
1.6238149,
-0.10245... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_349"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4461916581202966424934621 | 4461916581202966424934621694324453861819522867892430236971341436270807158312800508510628671168854456620083607381527161680639585841583682459860992370355865 | 2025-04-16T16:03:51 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.430852 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9019013097164441815579789 | 9019013097164441815579789272448297035344967795947892240382963646929713705680083464716307634859564717769359658952771426125130590298834730351398088193797504 | 7531311658902391284095682847639620248049531157299511413627859950104786071888761219370909494831386780514853008937492105080927964225706758213728077091721215 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5916422,
0.3621323,
0.1576364
],
[
-2.0767367,
1.2363213,
0.023981
],
[
-1.9072311,
-1.1916021,
-0.0291337
],
[
-0.8401494,
0.7806869,
0.0209382
],
[
-0.7532632,
-0.719906,
0.0157096
],
[
0.2932853,
1.5544047,
-0.053944... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6100"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4467704273283186195761601 | 446770427328318619576160134698882914015299753346665869241358136778398487665283298517157900848612714523774610137715532445229545451593772839278311935207571 | 2025-04-16T18:41:35 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.841836 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5821971934384459271869745 | 582197193438445927186974559488662523772943602720961194844817675730577374682856709696146060768973526183385964654864639637688426921701092709083677285758357 | 5373805909990146852782950575021512285714770298431129689798305377703539202393423332725393377997749957977407598548065363390817789903747200510634396167086518 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.022411,
2.1294677,
-0.3578231
],
[
-2.0534444,
1.1423463,
-0.4031907
],
[
-1.8208855,
-1.3147764,
0.4922867
],
[
-0.775468,
0.6973118,
-0.1004083
],
[
-0.7909251,
-0.7641389,
0.072599
],
[
0.2781632,
1.5570243,
0.165696... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3247"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1014167332374762848571118 | 10141673323747628485711180647212182814047379244107887935616542519983737342596720719186265063286212850063513689689995394454546579479109259957577994506971700 | 2025-04-16T20:29:09 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.329637 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1248952604739671003832633 | 12489526047396710038326334861889778751444985446105294604350232036363873603373955471912227084003214710805097551482208615265171384322161215505458044983381884 | 5999559095056430104178470108864564426786723586125168960690182300996608986166785969524637297974512811001229637490353493223760572275161017607636226578440875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6080541,
0.477637,
0.1570998
],
[
-1.994751,
1.2164902,
0.0786942
],
[
-1.9734065,
-1.2240735,
-0.0074856
],
[
-0.7054549,
0.6784259,
-0.0225498
],
[
-0.8155273,
-0.7634275,
-0.0635525
],
[
0.3081712,
1.5717826,
-0.0777... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5145"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1014225744142918825859013 | 10142257441429188258590138483038981357710296589561904866476573697183442259130531136883749577716527605104172527658666707094632473086019654127206723158939605 | 2025-04-16T15:14:08 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.110315 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4427076777297108275887609 | 4427076777297108275887609896999123364537204983588624896511789460532993851469950345988472311138152910018894442307489883346692998867747089384409150689200480 | 12310846221960213573172102638316508834776797090981032716520001590152130951160375759157187092109410920506157863254757542638052180140461870385532452913939798 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6297971,
0.6100941,
0.0408096
],
[
-1.9729542,
1.2887669,
0.250329
],
[
-1.9160783,
-1.2685027,
-0.2147229
],
[
-0.7863992,
0.8062377,
0.0448567
],
[
-0.7113842,
-0.7742869,
-0.2601707
],
[
0.3709043,
1.6962184,
0.00168... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_574"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051447365228164752746941 | 10514473652281647527469419145946300615489191058537456340158056909960015939173007288674698754920056222520780495303520078038342652131793498369334272819138012 | 2025-04-16T17:32:57 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.435689 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4643987871633124441211503 | 4643987871633124441211503821589697817849569786175534666048620159027666463547383413403840269274311676302102208150470505029288587687001925353430195556887433 | 6876318235721022067589729280876984588530939328506801392438246656057901810068996750958698839797518248756901823231596358062169149182958963115034311825960360 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6692235,
0.5390288,
0.065841
],
[
-1.9975209,
1.2681933,
0.081409
],
[
-1.9578626,
-1.3362315,
-0.017514
],
[
-0.8154261,
0.7038462,
-0.0174671
],
[
-0.8348537,
-0.7727483,
-0.0593584
],
[
0.3482057,
1.5343204,
-0.05970... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5092"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051434654950484905565244 | 10514346549504849055652440451330946985728813459145802663555776630877097841888521543493074751790280221168125374197992530986600025039096623157600668959229130 | 2025-04-16T15:14:08 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.927698 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6663359912130740536129911 | 6663359912130740536129911437966080072165091863453069919428147686593101011696493349237970744427663568927887090341775711662042126146419447934227899833474030 | 8870942618023640434020493058015463777047908159431461406200481598617542488520372777207139928567539922988491308704271588178913121419164349776895655680204245 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1296171,
2.0802788,
0.259143
],
[
-2.068235,
1.1315174,
0.0999318
],
[
-1.9142018,
-1.3452415,
-0.0102689
],
[
-0.7746973,
0.7211237,
-0.0527511
],
[
-0.8253542,
-0.7830113,
-0.0392077
],
[
0.275831,
1.6092336,
-0.10100... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3185"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1014534451200924868382843 | 10145344512009248683828437463160397233117913639615841959841908594145717029466592540408858449031233316025193902786459206754194470174200399240486101108191629 | 2025-04-16T17:24:20 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.458384 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7224459924554315457347062 | 7224459924554315457347062308551297671892179596805501900802608471381498433224876123401022400035282590366324417587735356422672754269731167409818356654737430 | 12030291927740793360743839073236274059263981578646008851045746560118759011140693144543626281564867744027198900602352738149739794979113491315735899667226213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.506939,
0.2365714,
0.0443389
],
[
-1.9859482,
1.1483258,
0.0502817
],
[
-1.9892715,
-1.2031051,
-0.0738564
],
[
-0.7337894,
0.73095,
0.0226014
],
[
-0.7949399,
-0.7422144,
-0.032911
],
[
0.3275642,
1.568375,
0.0095171
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5746"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1050716222226592257011349 | 10507162222265922570113493171553028790154678454312230276393439145955002248813276768466077609319988561379032342939317311413024564907212846203089502843811978 | 2025-04-16T16:43:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.212791 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9699486002416456329901099 | 9699486002416456329901099445687096183757700064469526097775719778839759060891243809657500854819732569093004754289464926855247885357043760078374323292540393 | 6215145526846196928062801947788792810097290851396569123775148551666387946751571374283980609845413760718950719557401642064706003168138817574176373726562688 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6342018,
0.6248581,
-0.1887805
],
[
-1.8728748,
1.2419809,
-0.4176285
],
[
-2.0038643,
-1.3899378,
0.5104821
],
[
-0.6853826,
0.6956047,
-0.1494018
],
[
-0.8821769,
-0.8726704,
0.0955446
],
[
0.3619681,
1.6161145,
0.050... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1399"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1050785837428345192257262 | 10507858374283451922572625015653497508693315185447998997116092161230444764156798698898663697906195354234311025395468947295910862960955547959514601926893228 | 2025-04-16T22:04:30 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.530232 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5432344081075986815419941 | 5432344081075986815419941620790849198749745012420811007810473147769535274145941640133932986792752605510140951929459485846687301741818800716286381312587948 | 6202085604370123592314709012133445594273517293750818895176346611164160022112743583534492375461202227498005775270032971819692248120479117193565795337457683 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5818883,
0.5196622,
-0.0197087
],
[
-1.9888711,
1.2796157,
-0.0222753
],
[
-1.9512947,
-1.2844227,
0.0081793
],
[
-0.7299586,
0.7084341,
-0.0120716
],
[
-0.7889185,
-0.7652841,
-0.0621077
],
[
0.3191335,
1.5486773,
0.10... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6577"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1050797925812730975495422 | 10507979258127309754954227754578002404617070006736580987316511977047122602346992522936038100190299307966293233178789171318782312041557591452042237665524435 | 2025-04-16T16:28:43 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.487233 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4066132429503409095025718 | 4066132429503409095025718802633557257688525635565733195567193433097998093909873573626246695356277109472677443465707566053179884918683294465859740200473279 | 8618677704030461533766787000049112624232974643835019151346160262483432893593651950753298136932771822854248058263666206567443395015208198815382514218062935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6060311,
0.4213204,
-0.0112599
],
[
-1.9949587,
1.2614356,
-0.0080501
],
[
-1.9439207,
-1.2741144,
0.0283102
],
[
-0.7680913,
0.697863,
-0.018118
],
[
-0.7951069,
-0.7817425,
-0.0089913
],
[
0.2812347,
1.5965633,
0.0195... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_602"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051944413341371868045156 | 10519444133413718680451565269569365481679446175665485413761549116499926360513733878123128726272060097220634899791066924516733989124889650733937480353246776 | 2025-04-16T21:29:37 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.467002 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2612776262558542314461227 | 261277626255854231446122731526289759612622595919737330756644979101418027261355816817363551681352522388598922297169854554387647919928333519874348878482468 | 12339276609655422352958450171764885144267045634064332478078010841002036684411238437186188089089117335431795325362563091407350223694692421137462878973931858 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5708743,
0.3451274,
0.0280922
],
[
-2.0189958,
1.2265356,
-0.0130355
],
[
-1.9492612,
-1.2814414,
-0.0286507
],
[
-0.7849873,
0.7331849,
0.0627208
],
[
-0.8024151,
-0.7550941,
0.0575413
],
[
0.3400007,
1.5851401,
-0.011... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_5203"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1050586335093621436033626 | 10505863350936214360336263844610071267221905178054450451272117003198797112696765051698470239420135042785734471052059313354491103576125982065505956024237766 | 2025-04-16T18:29:13 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.506067 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3286411572707934310506970 | 3286411572707934310506970585155060663185397087473965264769932182744003079076961657396750419649464431446981562873742725228833525706988143902746197498009256 | 11950568507078294305969854798188395764424895274525750497534020863047642283337745877098650896106462118652906928363905967013607963848339502940789023358306902 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0007147,
1.6809013,
-0.0007332
],
[
-1.1530639,
1.2273157,
0.0017845
],
[
1.1565448,
1.2259245,
0.0017845
],
[
-0.7443943,
0.0014741,
-0.0021698
],
[
0.7415315,
0.0083898,
0.0012928
],
[
-1.6050868,
-1.0980836,
0.0031495... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3475"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1050140428553503474029086 | 10501404285535034740290866239242208012894166766016250996752294562378933409252348352315136345655604212870190967891531639676764468957874728278502762421534646 | 2025-04-16T16:24:36 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.060722 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9420312137282668911583086 | 942031213728266891158308633520318736421177245467096998508386124591086653800742462119565449365636325403306412738222817271377634664047785244659186111118950 | 4420176616754528941740902401642030152461381216740809207233119684511834860434765106386804451744421232538634023432596841963921711205513835334467534272110399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6703439,
0.8365401,
-0.073819
],
[
-1.9308169,
1.3023638,
0.3168912
],
[
-1.9166581,
-1.3434898,
-0.3768037
],
[
-0.7862498,
0.7207345,
0.0269323
],
[
-0.8226302,
-0.8116104,
-0.0888412
],
[
0.2820961,
1.5581467,
-0.032... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1013"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1014754110013602369322731 | 1014754110013602369322731541216208798376184036712082589045461283093439128318612691192587209964127063315286710730309293775286733191029808998864855352153677 | 2025-04-17T18:06:06 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.340457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1215584595020919433092521 | 12155845950209194330925216960112467026610273653276483244607614809052195606084040023475706614554202238341937897963871097492834492323966796824079870236215035 | 10617479164395646273251765672689720228751375112926968521138616268499681622946152430126586804293067209051004982502996695268163717864970830357904779801661701 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5055089,
0.3308312,
-0.1654726
],
[
-2.0261804,
1.1888353,
0.0007432
],
[
-1.9031883,
-1.1633841,
-0.0097858
],
[
-0.7575961,
0.7759467,
0.0499292
],
[
-0.7432928,
-0.7143688,
0.0332102
],
[
0.2786549,
1.6471304,
-0.036... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6075"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051878893511292981768619 | 10518788935112929817686194203519966791308036406691929677413222291605183723050076724335834918513027867352257277979959626775669996494993417288187804841260698 | 2025-04-16T21:51:46 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.479531 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1241822839864937516054751 | 12418228398649375160547519681375245651968766575478733728522573933036874555275692779716109287116208214678823860450345367815285600714070901177218685080158990 | 5749746748056084346947976200817849837238425018937938767432660551868483178350200003781905457857590920517815904808651885122796993982876139982326554404125476 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.534927,
0.475403,
0.1490153
],
[
-1.9212195,
1.2744862,
0.0606079
],
[
-1.9849551,
-1.226844,
-0.0833301
],
[
-0.7515721,
0.687445,
0.0420805
],
[
-0.7917289,
-0.8261136,
0.0015067
],
[
0.3250199,
1.5690978,
-0.0428474
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6192"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051842672077612508978918 | 10518426720776125089789187465534897701272311396897369883402208454432566707244352428609348753695774460366750009362947389189943297762472817302426914838872835 | 2025-04-17T18:37:27 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.355512 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4401044926074875188384887 | 4401044926074875188384887150205959783612072781856481028508617039261255966846321011501880858610315018920388579246918499356858345342829210199894352899789195 | 12066056100982413533331701992480933875636872470093980626274567456535208598104739002323728418059903298422012640799924720758346394614518678988020233036154434 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5866019,
0.4476704,
-0.0493586
],
[
-1.9521247,
1.2091229,
-0.0209123
],
[
-2.0118063,
-1.2628204,
-0.0228939
],
[
-0.7658575,
0.7046459,
0.0368021
],
[
-0.8453164,
-0.7891415,
0.0418691
],
[
0.3252405,
1.5384534,
0.039... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4322"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1051723112089205790055427 | 10517231120892057900554274449339278066413863853780917557998099932178380822993292109883195111389421151097670937961246541012733449376847515852669609842689542 | 2025-04-16T15:44:44 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.561573 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8112202466216568413057397 | 811220246621656841305739756104635689643256556694637488516774732270861576570968323657905289176229349811320535780750091375357012859354478996662377475031957 | 9569273253992445898004858268829690946430377326971810962636899496949458013487838141824012963336419092791199734038186094958364207223714274142259504595151915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6402512,
0.5287518,
-0.1124051
],
[
-1.9737456,
1.2663507,
-0.1486856
],
[
-1.9998307,
-1.3097715,
0.0614557
],
[
-0.761301,
0.7121237,
-0.0110594
],
[
-0.8448338,
-0.7988855,
0.0553118
],
[
0.3081039,
1.5421095,
0.1573... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2505"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013169501521179791656211 | 10131695015211797916562118057698316348990125780052527658830000005480079829740204114693083393373886824918267774292419368687462098326298094914549928682217261 | 2025-04-16T16:31:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.437658 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3969162361912062294545015 | 396916236191206229454501586164621212048174628219455021737058538064326797297103326480805630121760099178031638101717130539376526611069068616346402817943522 | 12096001512007932284574642048914746260099613761565954788368114966744760410557939021248302597386448286970320144935203625310433169630464575589231246175123814 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5964515,
0.4204862,
0.0552764
],
[
-2.0399674,
1.2416826,
-0.0537136
],
[
-1.9827279,
-1.2757203,
0.01403
],
[
-0.8170456,
0.7540744,
0.0389075
],
[
-0.8181694,
-0.7860237,
0.0692985
],
[
0.334097,
1.5741041,
0.0163387
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4058"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013226224081969514816650 | 10132262240819695148166503070918358432418970769181668035441257982951950006429613620465398528704108640846095487808079448100841907357730281592345799842583091 | 2025-04-16T21:56:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,433.943307 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2122620166915446766663449 | 2122620166915446766663449514871394416146150763719938354990421849026738164805599095676246962977424766699684669054281150167619524020642905403318620008418804 | 8140133667448114179758398858481890133085162575781451078413941939845002838311773663786453602600180386113741114040450294551188957334308914564966807574879578 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3665762,
2.2140895,
-0.322756
],
[
-0.9394047,
1.3448247,
0.2511754
],
[
1.5003296,
1.2659131,
0.0543279
],
[
-0.6101833,
0.3103202,
-0.093321
],
[
0.9441385,
0.0882503,
-0.122447
],
[
-1.4868634,
-0.7815712,
0.0518491
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6748"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013272625986295489764003 | 10132726259862954897640033548234330966011415696588828409324074533099512025813557052236377504236647695551830178910367553167231296968214797547424337889239244 | 2025-04-16T21:44:51 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.147637 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3114586379298042345186532 | 3114586379298042345186532199516129078447823002081930124973420412707618307157363204681459209060139869212129790937921895788915997194080739234236225439443982 | 9606706240070107746388110886198138380819991934382478266740900604630637125582291277382289628562003993378056538182958044823971238461930421538413700783658743 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5788345,
0.6488818,
0.2947227
],
[
-1.8817404,
1.2929448,
0.181242
],
[
-2.0888381,
-1.3622589,
-0.1794947
],
[
-0.7641612,
0.6492617,
-0.0094286
],
[
-0.876893,
-0.8793284,
-0.0784541
],
[
0.281761,
1.5859123,
-0.12473... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_1467"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013744287695531479100948 | 10137442876955314791009486570817936287528779447505891277429874408560177347886901730680090472821345150985568654955163371965243629068126770202869774386375073 | 2025-04-16T21:31:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.050786 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6087659161544746727928014 | 6087659161544746727928014718771311842829380388342047827786542703249267516984358539440529837639977227043656794910360055133673996375425682232352581075588299 | 11559858232015365779198768105079315577893090335656172905627963489418784446061064929202998655008849300458608219086167538974385552572312808640546367807816609 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.837374,
0.7075606,
0.1726067
],
[
-2.0931018,
1.3384311,
0.2448442
],
[
-1.989787,
-1.1845979,
-0.2833261
],
[
-0.6933563,
0.6362397,
0.0733351
],
[
-0.7054371,
-0.7724895,
-0.1159604
],
[
0.1639399,
1.5711511,
-0.02817... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_35"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_1013889864418743967255581 | 10138898644187439672555818366586736739162633477067473857876409173548249421445785131551620654940943849910347596960444478928462281478952729219997005213272666 | 2025-04-16T18:31:36 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.483657 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1336414260228914920405018 | 13364142602289149204050183338540466812787683301671241618071000581119169015614027028364922574793912409783167100186762970134347291605324097344833423679680933 | 61825996016897464620509309728769136523411167576779239443889940742088975623979554298829803734185009508200360651390402073847010747800580013125601024029531 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6696979,
0.4726154,
0.2246844
],
[
-1.9480416,
1.2293977,
0.0372175
],
[
-2.0073676,
-1.3280353,
-0.2435045
],
[
-0.6829972,
0.7561264,
0.280901
],
[
-0.7783531,
-0.8315643,
0.0054694
],
[
0.3578334,
1.6821808,
0.070801... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2014"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4493998011740109268109994 | 449399801174010926810999474946953421911049684787539585060817489741862196952316663836515276006033272774930115463239726002721181902527257373184573529157324 | 2025-04-16T17:45:47 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.805797 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3961869113054939226675138 | 3961869113054939226675138105758179813947986480507394346716051049520540590344665638791912137741418051831351954886054604937651594764109422945482891965227407 | 9715526561705619035500933975199518532678013012233543006018810762227206775184120652758885573085230879021460202032208128473816162648693880481670261804484248 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0341284,
2.1220899,
-0.3221246
],
[
-2.0607252,
1.162865,
-0.3896906
],
[
-1.8180995,
-1.3390233,
0.4762039
],
[
-0.7737928,
0.6910002,
-0.1031883
],
[
-0.7912945,
-0.7840976,
0.0667022
],
[
0.2698655,
1.5733429,
0.1537... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3244"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4498911047700837691469157 | 4498911047700837691469157140897741946075467778866979140096199477025449565263437851751851550066434235087586511871897828912329852958899077544753925143074933 | 2025-04-16T20:38:42 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.32535 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6342280244086343896395259 | 6342280244086343896395259725827816412512730081594077051377003589075485718809151825390310788132405239632035456678058814797652713364784276584447799042481956 | 12298380590107514746197742263344878759610543140017103060476194617414543152766361591161066557851480086067319787818680550519101415945062522540660631200111392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6339851,
0.4320352,
-0.0133845
],
[
-2.0228025,
1.177835,
0.0059041
],
[
-1.9078511,
-1.2613054,
0.0227391
],
[
-0.7569254,
0.7369184,
-0.001581
],
[
-0.7727655,
-0.735315,
0.0071423
],
[
0.3104727,
1.5981612,
-0.015128... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4880"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4498481117619046853133489 | 449848111761904685313348945940719519671707866181201801214516319191681060026645378430823347979831428235445662039878792442967933847044322541764155066057257 | 2025-04-16T21:56:50 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,441.820641 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7646650708822095564663298 | 7646650708822095564663298718612096997300693264657293124192506702103281196282117955565974917593926400682092112140816289797015188834391567238515781267415973 | 1770973157979665172667456069158504710899050183100718764572984886802830406696378872837601307511870475016310148863822992754824071774514236919270831531280922 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5124978,
0.3166937,
0.1398107
],
[
-1.9493698,
1.1160483,
0.3044236
],
[
-1.9193312,
-1.2231487,
-0.2379637
],
[
-0.7857863,
0.8358126,
-0.0141928
],
[
-0.7945048,
-0.7527111,
-0.2706232
],
[
0.361362,
1.5981457,
0.0209... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_339"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4500712213964800384280136 | 4500712213964800384280136026770643076995078762626249796269759039891680505209377686082922731798122995500443894607056310873737118611409814218504549045030279 | 2025-04-16T21:29:37 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.428708 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1483417889690690903057134 | 1483417889690690903057134323359386141217177848626385689093688859698723755724118822739816301681787712300767241905410789308289253190919692250533786218223825 | 1437540627171037730450067630518729550316141861339017256645625056892879066001800949129303407857630898357572487095054880082942302440350046315640396759437845 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6250204,
0.5167424,
-0.0954871
],
[
-2.0284948,
1.2958172,
-0.0474324
],
[
-1.919543,
-1.312638,
0.0891664
],
[
-0.7605867,
0.7419318,
-0.0209574
],
[
-0.8021246,
-0.7575697,
-0.0250109
],
[
0.3030398,
1.6263063,
-0.015... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_4375"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4495215923636639424143657 | 4495215923636639424143657762851777082982513114308119043002902070866070716204008282353157478046596232679503142409802002888426323939303518032260843957853351 | 2025-04-16T17:12:24 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.249587 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264548750118497775286930 | 12645487501184977752869303292278254168379596350573004900725421964744793597001101319056859395561073412023571897959184206659306449132923217793837166658117452 | 1841591105957472332433696904661148293871693794577727808669850417857135283701370811557659884064136742062494331762815565143830517484621593346604674168910189 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6859138,
0.4764072,
-0.1096672
],
[
-2.0273047,
1.199751,
-0.1035718
],
[
-1.9169251,
-1.2594565,
0.0885497
],
[
-0.7948754,
0.7240261,
0.0042385
],
[
-0.7832286,
-0.7128441,
0.0144818
],
[
0.306014,
1.5586036,
0.060751... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3946"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4502340041838281821933046 | 4502340041838281821933046816278449181953209490721221765679111740768609779604188182637673091829375576873197581910932871475355239912706990324459044297156716 | 2025-04-16T18:35:06 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.026832 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9894099699919745880115113 | 9894099699919745880115113715908176765115687436143844558899193022064106432252163625149624956310193348500243678634276345864906444130405998350374350858325406 | 4204371144680203093083823876868988701068206562954519171548678352920072411465258455742508256172651998330760589748077526673484612322771230768149947503339515 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5797057,
0.3952031,
0.1663742
],
[
-1.9701942,
1.24439,
0.2274912
],
[
-1.9302045,
-1.1751042,
-0.2253542
],
[
-0.7524979,
0.6468616,
-0.0215236
],
[
-0.7556732,
-0.7805914,
-0.0726017
],
[
0.2845625,
1.5384467,
-0.1046... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_814"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4502918630192431470704828 | 4502918630192431470704828248132163852898432415484707538279713293472808212468390565117482478430694118508518340069210508751111428428927291429440085068605778 | 2025-04-16T16:46:19 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.039971 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4032882374738228952721145 | 4032882374738228952721145898400868159080769728372707398328622540644441479627910585303261515357124910115769003001205986610731500593511460094926123468159344 | 9481864797082639206231419750914988065453995798199134373478705782338642349522470143631188307503844056864008976258552071967673583699851853134672477315285613 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6219729,
0.5050075,
-0.1394449
],
[
-1.96378,
1.2976487,
-0.0541833
],
[
-1.9795538,
-1.3278834,
0.2020967
],
[
-0.758566,
0.6780253,
-0.1503285
],
[
-0.8487755,
-0.8372471,
0.0067563
],
[
0.3269827,
1.6627804,
-0.05042... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_945"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4524583630347975164352361 | 4524583630347975164352361141651239884793313368061727065170165549988431210816815467667834305677802802010620222629975336114969347603079702603678106919039086 | 2025-04-16T17:20:02 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,431.966958 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7100902217099893577678500 | 7100902217099893577678500692976613587477709720980080421854942797594415138467542862754260800243522989382036134165926014283749886220128850966442143537312541 | 5302752155775163661327618617631493235191195601785968304264939169394298562785162166404516032238011744661326304495493026451891186138323833429691812937946037 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2448846,
1.2845688,
-0.4992217
],
[
-1.1295185,
1.3422493,
0.1280419
],
[
1.3452866,
1.3511488,
0.2237686
],
[
-0.4138283,
0.1545337,
-0.0141253
],
[
1.0363542,
0.0732527,
-0.1780432
],
[
-1.4763646,
-1.0496878,
-0.0851... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6672"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4488655035165856314347189 | 4488655035165856314347189627671298163163663729924469791114104260791786072814863382654638897928719859950362625207008013270121180969352402724596179030922158 | 2025-04-16T20:56:28 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,437.000962 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1046743106427216555531372 | 10467431064272165555313725127883670207040151815607559179537325504712978196951811112949731764068996755610107264238309334715849888135793692958329425851824235 | 6048163119641243229291252941466245497442412649812227485884788685500902812683950745122398708806546224880150580474068493458514485652709893409637498237832100 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1901846,
1.6809802,
-0.3539971
],
[
-1.0446949,
1.2930044,
0.1542362
],
[
1.3777092,
1.3178543,
0.1577858
],
[
-0.4666106,
0.1095255,
-0.1096374
],
[
1.0741624,
0.1368644,
-0.1170961
],
[
-1.4747483,
-0.9575996,
-0.0843... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_6666"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4482582102409667631988160 | 4482582102409667631988160230487648714564786870148617803431912225041489455486774978028001597263567257513433622241015604975564622886077937976415957248522826 | 2025-04-16T17:42:29 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,442.932567 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1221752682801456287292775 | 1221752682801456287292775062028056003011572805639284109359446192042681630001649831846715453083501287701196427844481177185299745099998769224370760534979356 | 642009899178923711575857898422101861131290139674798740266050294856659983759251666867473044097417824030588156712670842343904939462491100061412676974313232 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0383367,
2.1200496,
0.6987575
],
[
-2.0378577,
1.2121592,
0.3824392
],
[
-1.8237882,
-1.3840602,
-0.4501173
],
[
-0.8306949,
0.7139426,
0.0822458
],
[
-0.8016034,
-0.7886646,
-0.1292337
],
[
0.2635317,
1.5232531,
-0.119... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_3051"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
PO_4482145306872291540552356 | 4482145306872291540552356894464672254946875065926128875946602979800792329501740375618679548622166083869540004387776795519339368157064827928677365266786863 | 2025-04-16T21:22:14 | DS_2qq05tdbyovn_0 | 1 | Molpro | DFT-B3LYP | -11,443.607818 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9907433012785978615226194 | 9907433012785978615226194479608921055493870650361635140929867482497314061450333806255431255941534621673443074298202930032502277242632998313892990234210860 | 1898666765245533430462868347768249463515486565768411544766813947666970102525832011594984767955949213627337373379077854050353501138078439417510089555401135 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5258901,
0.357691,
-0.1081833
],
[
-2.0081694,
1.2306212,
-0.0926556
],
[
-1.9206398,
-1.2267252,
0.0321139
],
[
-0.7390103,
0.7609947,
-0.0013416
],
[
-0.7668507,
-0.7568268,
0.0527767
],
[
0.3333528,
1.6135851,
0.0841... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
] | [
1,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"Tropolone_2990"
] | null | data/MD/4352/MD_7312335265665211248144352.json | null | null | null | {"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.