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_4887968230164033817060587 | 4887968230164033817060587742744369847186151721208613002445894565952051821943035880144323998866946062367651360612192937908279621381573720372417285410084400 | 2025-07-02T16:24:33 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.858052 | null | null | null | null | null | null | null | null | null | null | null | CO_2345907885038232314179403 | 2345907885038232314179403548833733230774939102040625016834502956659993021923658033870405299631601951031557247504470372088271538976773584257936476964999665 | 6585459260608084073882253077125241286601012593748172388690344029383649692796007907258394439500262263530030067978784210002340029471578975164546910752117826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.06127557,
-0.91799593,
-0.028679
],
[
0.98375418,
0.76230761,
-0.03522466
],
[
-0.7495128,
0.13110053,
0.00224399
],
[
0.57006985,
-0.08962931,
0.00231184
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_30034"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4888090725844393324393940 | 4888090725844393324393940661758685142028295697896426354318892283484524091930631935090154471865657148140959343935191863245101783005296060889655864924545878 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.213034 | null | null | null | null | null | null | null | null | null | null | null | CO_6868816709875954053742164 | 6868816709875954053742164217830336398049904402776668941007172146874418649493143882543402931753676088965868003654809291865336733947520419975239732574919416 | 3058548103310239498163823357477912151373266025454292981388649059487189228798921414806801579282362144889651191783068464160291977250801096465629747864725089 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.22983647,
-0.12242128,
-0.77852719
],
[
-0.53475026,
-0.0205265,
1.3500531
],
[
-0.58015412,
0.0020433,
0.03071324
],
[
0.54643893,
0.00747404,
-0.05905358
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_7426"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4888783907288136901219614 | 4888783907288136901219614441826802102098300815368333929843196800578372970603215670823648699107783659961957886742957858263935051600692512482587049557541487 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.396022 | null | null | null | null | null | null | null | null | null | null | null | CO_4795678419120821769472770 | 4795678419120821769472770825462779557857567098024537097772735756623867833565575128200564059055810485943587168013945889941513571310793809926273542027724936 | 9476968968664689954296546124466982157641652907020332543096438186263132582266486551780972352600424137474403383932422023015020449080016709918696585917844663 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.13813389,
-1.09493857,
-0.88487804
],
[
0.3844557,
1.11430695,
-0.95609324
],
[
0.24604183,
-0.13705098,
-0.61754023
],
[
-0.21751794,
0.10160053,
0.57930036
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_6036"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4888747604746076062155283 | 4888747604746076062155283824371666702105503688536209208995445106959585149106046574082290668350904906854017594058772809481949856471794679223528999252203299 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.02583 | null | null | null | null | null | null | null | null | null | null | null | CO_3687940600735692298582991 | 3687940600735692298582991688854150084128914260083685550796019676516401589900046317040186940003209663189278670849945420107106016959090044706938613583216517 | 11013236070528171530677792500790481215070891615558174797440510353860855258945358152779137737159123046651657231170636977565052763698006679312308427345911293 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.32286251,
1.21982027,
0.77253224
],
[
-0.32934531,
-0.22307562,
1.4210356
],
[
-0.38595931,
0.06368097,
0.52474993
],
[
0.33065653,
-0.11057989,
-0.53190229
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_8916"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4888958528007039432416451 | 4888958528007039432416451193055438739935572073441264845256032487947466562999741703164339339690451695140124613007100061114089677293423119966351748878689276 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.133768 | null | null | null | null | null | null | null | null | null | null | null | CO_3936158499016993753633421 | 3936158499016993753633421121823322503363887194616609341835531039537445004017047581951978076527108012845780289744347911167183181334644235215471288624943875 | 2422013962658352168336058318141636268372349508277227238107735979304875016861332159423582900321243283636191073792440205493303205749022193195318056168982988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.66463384,
-0.45357367,
1.3298766
],
[
-1.62130347,
-0.28951195,
-0.07603048
],
[
-0.41252455,
-0.3403555,
0.25809287
],
[
0.45352661,
0.30216893,
-0.2726349
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_1868"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4889058974980842369273385 | 4889058974980842369273385170060703389601333286331485468976506486953843386168395296084736486696480808490970135418626988549366739617386418807798890591074299 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.244603 | null | null | null | null | null | null | null | null | null | null | null | CO_1193620495917271671645742 | 11936204959172716716457426341336534472704784583048911922349366911810521920227712833340390291545947807906833896257570754429179218879495882428015296844496320 | 5971534050873947629593658497862079179455041747446421354793818941638880268846808534510283145960173870708231431029790157384801492683782478913849091508250221 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.12851435,
-0.95478181,
-0.32729267
],
[
1.09657028,
-0.50679167,
-0.49980778
],
[
-0.74476579,
0.1163037,
-0.01365728
],
[
0.56077107,
0.00411683,
0.06194678
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_24209"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4889214681263021459277930 | 4889214681263021459277930073291934787670193821701276368879501976019197417116388785955225257274406567629401227464279262621979502739192433589179430060570397 | 2025-07-02T16:23:51 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.480344 | null | null | null | null | null | null | null | null | null | null | null | CO_1073330912531712290266992 | 1073330912531712290266992262154617572188069899033483477939605601394005531653320644694519292360583279764524196330739937292688775388301200145347514836747191 | 4475594903227154124356830145484666141653460125621383025146808045098046412937988587194442607346604568469067355613463872545169069301071804584439061364459694 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.82883926,
-0.70669998,
0.83075288
],
[
0.67275443,
-1.62525708,
0.1943649
],
[
-0.10541549,
-0.66759451,
0.30400742
],
[
0.08892152,
0.64778957,
-0.29266979
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_13009"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4889625865430010985280381 | 4889625865430010985280381908477189063723669819107104812966333860333998990605375974182326371037211543471974740275936800532365580501180065107180421102157232 | 2025-07-02T16:23:18 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.902739 | null | null | null | null | null | null | null | null | null | null | null | CO_1320200162225292669583804 | 13202001622252926695838049390975110535280341227359167964208718927902141741022102096385937294765721145647849014171287060933095632888459370263750748952666484 | 6828389957106549169061358606016944207943586446880490699024774592767996596278270102646714036345622146260791358928140924323835577495652819999901691874069035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.32983637,
0.43724638,
-1.26195905
],
[
-1.07267592,
-0.56671701,
0.82172514
],
[
-0.49370016,
-0.27105576,
-0.20221579
],
[
0.52177296,
0.21151428,
0.1794488
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_9932"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4889826640190332868640886 | 4889826640190332868640886622393026501710434397830466280826780892903773882650191400645777399813878590729878080263812689789138151790271789654023185593770222 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.174868 | null | null | null | null | null | null | null | null | null | null | null | CO_6256320203810085423588339 | 625632020381008542358833967167901469618728393184106420194726812221773142221752588177103345170254214418621021299046786201450803093999175133279319813598466 | 10287463921412159997278596331148500376495732793800559200633106309576027176312359381914646743607255116829468437951343633302672519319945325199230747735063887 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.01303785,
1.05209973,
0.31364078
],
[
-0.84828583,
-0.90835482,
-0.60030706
],
[
-0.54511565,
-0.07393882,
-0.22825438
],
[
0.52624703,
0.04641451,
0.18930779
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_7730"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4892317395391237213261306 | 4892317395391237213261306539863463536690627345166548257495432081645097651479327256091364911354089935672809109768643859010063807817058659459262106000813913 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.530827 | null | null | null | null | null | null | null | null | null | null | null | CO_8050472772207600300423360 | 8050472772207600300423360022812347818254111026110543239764968446543037242581765898080914453489986931686735397616814854617047846148982948294737682769994422 | 5091669027227248762297507150088933394638016781075728566894925064488815372631171428425982667275476515021725072026272643675543303434562177808671828791483440 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.39834155,
0.02960624,
1.34104072
],
[
-0.04059938,
-1.20354334,
-0.06489957
],
[
-0.13260057,
-0.39622384,
0.50636695
],
[
0.12713932,
0.37123107,
-0.46030445
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_5035"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4892391519523116614331318 | 489239151952311661433131872072169246308099766079470727372543945654923632809118635206667813929364250270911305620316136761557419061939211055540341895262624 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.15225 | null | null | null | null | null | null | null | null | null | null | null | CO_8930251973223360411521075 | 8930251973223360411521075889666966663177248840314175860892322546721610614263713195040821798630911383000977724214169756083679819223786496912189493661977677 | 13177790285464087897777210432673752483950662044194009404014349894534308170502380679273766494391040015734587955544699080990526810280756882931682880143967495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.20400353,
1.12956576,
-0.13281904
],
[
-1.1354982,
-1.06898133,
-0.14875789
],
[
-0.88761047,
0.03223099,
0.06581563
],
[
0.81332938,
-0.0279983,
-0.03163551
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_18397"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4892689465874105310002323 | 4892689465874105310002323131222199861324777733533266103131404666025193384474042081124610371597692947225988767979279009645415655285302784570182187966765582 | 2025-07-02T16:23:53 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,106.010346 | null | null | null | null | null | null | null | null | null | null | null | CO_7279136022674419232223741 | 7279136022674419232223741942303442457509521260201738883652309135159156652898474019113909883274121066171965436990112719777322983740558426256662341516642639 | 6455004217159209243815962457760778935354169031249941842337318609998405759289310811228424958742299098029196759534674934966067762092886252177275605675257073 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.65348259,
0.68153342,
0.27795323
],
[
-1.64564398,
-0.73534497,
-0.17779911
],
[
-0.89037165,
0.0037391,
0.01373005
],
[
0.87596596,
0.00131885,
-0.01769574
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_18771"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4892681028394360612041854 | 4892681028394360612041854158746457479263683232597908471966774417485475288716681431054850875490408264233405076585696463330063965808205187918405888863962640 | 2025-07-02T16:24:34 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.806757 | null | null | null | null | null | null | null | null | null | null | null | CO_5570137080834785731646234 | 557013708083478573164623427046649931348958394753275630468727298737697915412518635836411186354838514615990287672018527068634829032339004763466740401058901 | 4344190176099522595845861036015151473470328788819191585144233406926118253676510424583061944667939184790499191056254004911091043450385651731236326127797325 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.64563767,
-0.5122961,
0.61881736
],
[
0.85885969,
0.88185936,
-0.43516648
],
[
0.1710462,
0.70507057,
0.2845166
],
[
-0.14395553,
-0.55181118,
-0.2247407
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_32249"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4892901155949340186205621 | 4892901155949340186205621556184223116488288101349609188343009788261900188995362059829610525610169364068373240778787153856106086086938513647327280277815553 | 2025-07-02T16:23:51 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.734312 | null | null | null | null | null | null | null | null | null | null | null | CO_8287154096417258391745450 | 8287154096417258391745450189017472065119628528280571027593714163889262645239406222493067581013544014002684821747858761521694330777578687661722379723432419 | 8687846660226727801303320793893748984517354087189523157677333896535251907588800518627133766370591949454785720433639566415805767659220893518513446510442491 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.74690912,
1.14101629,
-0.51248845
],
[
-1.44566228,
-0.72754697,
0.61421274
],
[
-0.55010946,
-0.06537152,
0.0443452
],
[
0.5508652,
0.0229919,
-0.03967903
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_11199"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4893149243534758896125579 | 489314924353475889612557936341450898640527420811991973904037215291892603495423420645342263988386118094055545439505628894226085191983634928961416915848929 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.385116 | null | null | null | null | null | null | null | null | null | null | null | CO_9279561858873588760851224 | 9279561858873588760851224904488586805186942016088454791354692263132900002470198599367541874187283039806831944500085623274031096253077105596038882925858187 | 649315292276963888521351632415336463663716313331411269161977278652361300005790432911986980492011672605097764448792926136521485711390521547756383265077930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.60791641,
-0.33943291,
-1.12494559
],
[
-0.72366787,
-1.00488768,
1.11584684
],
[
-0.37111912,
-0.54137172,
0.00096406
],
[
0.36232975,
0.4908623,
-0.00014997
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_6111"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4893920166772098136355474 | 4893920166772098136355474877145961864521518487971955569273467288463727031469800479682462392382542192783331103638010467539672536496021148405253672508864797 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.507219 | null | null | null | null | null | null | null | null | null | null | null | CO_1321062333160296971889792 | 132106233316029697188979221371962270938205824863321225873036338105626893983426995708287732188742504834472032658991701688604186658095507185247074440750348 | 4329539782840976586740345048236730498490969060883495958033628599826221497063395095730848319907898600403644526104417474955310380491693058408591999994745736 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.18405559,
0.97471613,
0.27080102
],
[
-1.03289724,
0.83185578,
0.00514902
],
[
0.74906857,
-0.07796902,
-0.06334567
],
[
-0.5714202,
-0.05446148,
0.03027336
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_23346"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4891141416802391546350659 | 4891141416802391546350659867283545794135300158795653925026794238185101376512912310055687772961657142963506333441408764104065040242729262280330702074350739 | 2025-07-02T16:23:51 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.387796 | null | null | null | null | null | null | null | null | null | null | null | CO_5257250249414377263305544 | 5257250249414377263305544012795314515007424850811623329491784392107260874028412382864741838077227713760683017439795995623845440380781019155946992250795333 | 4755323548784438280594480633393630245879423372698328346092460468021175227317307008257390788602403752918767677986327868600175686617849285480962608142923930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.35844504,
0.50249414,
-0.64517777
],
[
-1.85823212,
-0.50442053,
0.61303616
],
[
-0.59848523,
0.06275054,
0.15764319
],
[
0.65168654,
-0.04695649,
-0.11624477
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_13698"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4891932247921140618954382 | 489193224792114061895438215734057686414791945958183771299217636984824242943139185411729900030458318584810703175497202766787850545105971985927309574049900 | 2025-07-02T16:24:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,106.833656 | null | null | null | null | null | null | null | null | null | null | null | CO_1001194532241845064878853 | 10011945322418450648788534907144033398063756039464930392325364586693957818622366714850753966844323381101901284480589783967236053796779232244270132647100157 | 10077786977433630370448721021068262021966505329980389099307713228982430584512744245332097144025775198239683420253024004183965891684108700665007594257249838 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.38981411,
-1.07589473,
-1.07721009
],
[
1.17762701,
0.61866754,
0.20234632
],
[
-0.73122108,
0.08708266,
-0.28898094
],
[
0.50018754,
-0.03808954,
0.27277697
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_28991"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4894337945580016652139818 | 4894337945580016652139818175953725348241856004941392801801524694642963231527551349290609000591815100390846190739647572533154468778418484932828807553473390 | 2025-07-02T16:24:34 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,105.280787 | null | null | null | null | null | null | null | null | null | null | null | CO_1100587989173677245369135 | 11005879891736772453691352858153326381095428701962358138985044364105269552100510699630652461190166629178158793512253275707154791822666422243355641903565958 | 4782816161482769351018160243010566502084532210499444350008275537286321058660100248675964570619152705815730451908614928129097945895033742956479814942650793 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.30960066,
-0.47386516,
0.6106543
],
[
-0.69758028,
0.80001628,
-0.63618585
],
[
-1.12548705,
0.20613797,
0.10301283
],
[
0.80799174,
-0.17412097,
-0.07451797
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_34084"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4894621117290501363577294 | 4894621117290501363577294142131309410961528622030452306178609920935646462634479492690098685849830483597351593541323290103854173411557776677298464575407847 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.304565 | null | null | null | null | null | null | null | null | null | null | null | CO_2880112060955456489204330 | 2880112060955456489204330628908236010631737247805199117110233852435513490331444487431435848317127749624328617950488808104479163675629236953073724624497686 | 13058957134919645721936483470791854007356445007058860635871509177310341090021669318810336500344744367235826483398518071794432407606026498456946838081500701 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.63564269,
0.45765793,
1.18652838
],
[
0.74375864,
0.38214147,
0.45872726
],
[
-0.72412843,
0.06506975,
0.27666571
],
[
0.53664364,
-0.10122579,
-0.31092457
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_25136"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4894770561769488835598591 | 4894770561769488835598591156124138968708301827331865927853434300089732516922296585077373641383090080642977542583781282284739420193207153451144503235691255 | 2025-07-02T16:24:13 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,106.912726 | null | null | null | null | null | null | null | null | null | null | null | CO_4931378144657204574906139 | 4931378144657204574906139090112056708177610441015114268080677488156512533132736550997381308963147335405739291723140343727845282870153368030093662720475867 | 1397683418814081437766006276499000357662040700375844972537405766511453824873893369524710157425309226533198035383481719909456044244470106899376146808137537 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.944265,
0,
-0.585013
],
[
-1.13333225,
0,
0.86666775
],
[
0,
0,
0
],
[
0,
0,
1.2043
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_20636"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4895143300858603319728298 | 4895143300858603319728298098059772314781481869727680576798088639511034145558939881847696514304242845143036088552331569411074215229416945237746466535419423 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.361181 | null | null | null | null | null | null | null | null | null | null | null | CO_4176196916035742397841154 | 4176196916035742397841154949609880367802476607498286383863208306596845362269631292068129231115821859615697052964698054287039524870288399753364306517189528 | 12707775907951478505780698887706608206791759123404342283355532747930665426235510598071510078786094193163321417416790381909425595731746457633557630212045799 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.96580963,
-0.04015255,
1.22371227
],
[
-1.15488586,
0.21166472,
-0.70603522
],
[
-0.65400836,
0.0708259,
0.11115542
],
[
0.62428531,
-0.06394314,
-0.11601143
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_1134"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4895143922718049663825626 | 489514392271804966382562681593753136728862527824201870982872093208028103399615744212159602730245737996528670696453984186028428625120572362275094128815854 | 2025-07-02T16:24:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.898198 | null | null | null | null | null | null | null | null | null | null | null | CO_9198880216338658284159534 | 9198880216338658284159534675442038407549749327884754796658509529164114822867626252105929870092991033553792180054684040041564571446794239089634721638332173 | 11099262006951549808179774389056928599849439493816250326415993274632874498164050677737321349359496719874657942258769360492160854479785509580326368773357400 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.11137021,
-0.92067814,
-0.01237103
],
[
-1.04586062,
0.75811838,
-0.01397712
],
[
0.74012437,
0.11746231,
0.00170713
],
[
-0.55938261,
-0.07796782,
0.00036653
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_29733"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4895784583193516741795838 | 4895784583193516741795838037373344255996374729036436053541401416281659757761234144816277985519337415424555019175042451760238261827657501764463591072927625 | 2025-07-02T16:24:34 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.21772 | null | null | null | null | null | null | null | null | null | null | null | CO_6873891302601155606107561 | 6873891302601155606107561220980655949530758134554867694841794889743608694199773689843461726771650083427065915362191521977303804602275278996829104537814224 | 3372196780951441653433452768282533170516299568374373950699428101355741869452015478321247126139820424657457684379498275563173251751300289710132063701548703 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.96977045,
-0.8339178,
0.32083221
],
[
1.06760168,
0.36576318,
-0.70446112
],
[
-0.736234,
0.130257,
-0.05788777
],
[
0.5462372,
-0.0684551,
0.06741374
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_31886"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4896155912089008786305331 | 4896155912089008786305331273912593417092893178571928074644705474424910209777068662509773157809787675372586553128279359731475540885549413955848951553976723 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.27996 | null | null | null | null | null | null | null | null | null | null | null | CO_1052239724809190376509931 | 10522397248091903765099314357240040091265685319460833138777246202879683806555944542564583222367506636586772423159012438179419186427861118364252758154011331 | 5624794115311129614618708302286376904881474908030830262837264080259515476322886902373553386332906340582803704315689936309930559072217156992583229804581668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5655654,
-1.37930256,
0.10687146
],
[
1.22066614,
-0.23410963,
-1.24181925
],
[
-0.05803275,
-0.34836091,
-0.47062807
],
[
0.0022611,
0.36301338,
0.42459531
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_14421"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4896458910002102718511921 | 489645891000210271851192100389677521799665452605718928848590747646597387895790900165298165849856373642392991611908047527032684576594398715021259814010503 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.367513 | null | null | null | null | null | null | null | null | null | null | null | CO_1394977673408345618884409 | 1394977673408345618884409735972100985945995426317721877440536023795246565999895371949882708485323043059107543813011226856575777427209337355167715909629907 | 11717720469530301489816198596395013004207880736256856205807358739545646914760273103654736853002509361650647050140431872867218816889895560448598093252823725 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.16726832,
1.1838088,
-0.36367295
],
[
-0.36750575,
0.08499654,
1.3931996
],
[
-0.4175432,
0.36736358,
0.31389903
],
[
0.40996168,
-0.35555656,
-0.30036866
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_1113"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4896440288852767643149571 | 4896440288852767643149571913198411875596977131655669733323756294494465630289448241075987162729864945881768734361639368003033860899712581765551596484134364 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.031524 | null | null | null | null | null | null | null | null | null | null | null | CO_1497406615852144717192447 | 1497406615852144717192447530138283035970829538138123753044272919354896754841200331330668451798645572016615447035343759702882877870472197564870889097769623 | 12891882548298821930559903165881841904646160864334915936393765706904963413621080664518867706120878359015707247705221014905210850832374845669798220583796256 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.55609952,
-0.6937992,
0.17124607
],
[
-0.3321606,
-0.9819557,
-0.63290684
],
[
-0.61450668,
-0.14716586,
-0.21508809
],
[
0.5800041,
0.21599728,
0.19045618
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_15751"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4905000737334059462264338 | 4905000737334059462264338682660567429359199409343914106452492140769518290505432525151025554872649627620052770060914031255997303316078151330821300879756560 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.01904 | null | null | null | null | null | null | null | null | null | null | null | CO_8981753571859842665523993 | 8981753571859842665523993601727441350903427527132577187293897585022694098516086515808129828993107806644334305936625241245332479099371886943619956398636569 | 3547042561945001374449715625805180898038810217609488257067696682357974952524649019579456503347466595763102763271094132965429494134291947786588401693920111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.51579802,
-0.02362879,
1.00975795
],
[
-1.07377833,
-0.6072564,
-0.6670944
],
[
-0.61619796,
-0.00965944,
0.06700145
],
[
0.62546226,
0.04699839,
-0.07185798
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_2312"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4905312865422352291617657 | 4905312865422352291617657813591527548832934549790538348437879214512716063157677477952959531356650412321299239462051383054670213531032749445148593285195638 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.589721 | null | null | null | null | null | null | null | null | null | null | null | CO_4461861759036272569443824 | 446186175903627256944382493229105808997051972031772414990140492656946087204219792258798737602112984056171667226515754845857385687275660852807530175137027 | 7106820813214461889574222840867979118991587205596270274842355098053996296597477175791716395084536859221030278885227489446003069486527568742438795709509884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.24906102,
0.6459484,
0.42844035
],
[
-1.1619552,
-1.3101516,
0.06956424
],
[
-0.4728688,
-0.33493573,
0.16336299
],
[
0.50668029,
0.2931325,
-0.15394002
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_4673"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4899051592217712428205090 | 4899051592217712428205090849214520723191429753055158242901005283682638551753563817651770854309550966777723527187397053969361300718868448014829201363620940 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.244506 | null | null | null | null | null | null | null | null | null | null | null | CO_2872545297262966617605504 | 2872545297262966617605504561809214494081217094968683781646487039188363616889938108838373904864593148602669473572525524661007398750259874793506268195509113 | 5164068995412510368506702806313734822000525161259471452137501847857489556773129828472377384698454068196768314272160575695815680043988706470081316463839174 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16788019,
1.30637778,
-0.76122141
],
[
-1.40732707,
0.29554001,
-1.04707089
],
[
-0.30241508,
0.15480609,
-0.6364045
],
[
0.3261358,
-0.21707686,
0.59139398
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_14630"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4899289350586274951510931 | 4899289350586274951510931162137694909731602075333665104740754468156227982367696160990786568181635967525521648032943800237340153527307491076664271093934727 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.372775 | null | null | null | null | null | null | null | null | null | null | null | CO_1552328981434873970129083 | 1552328981434873970129083143009775124456999527817405809223383472512254254881724147876561855977769968334175892262999482925989576257122387145457425203125812 | 2966543799537748855838858140562875281834437964099136719604499627757129912335125917292948640723426576597555087256594713855727168570850239261898981966014554 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.53394201,
0.26977375,
-1.36528165
],
[
-1.12256451,
-0.22445625,
-0.59853227
],
[
-0.21115466,
0.01259511,
-0.57639817
],
[
0.19550491,
-0.01230475,
0.5561742
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_1093"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4899272529110988809194956 | 4899272529110988809194956316610368837740996220209156004559329954119490533442799280398532339139899096140781671001625346799732135355759845842231332155155031 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.804067 | null | null | null | null | null | null | null | null | null | null | null | CO_3233323259981849333954393 | 3233323259981849333954393000700326613326320612389401603129237916233256314894159817494053122468745085098539275354106487639317759244354479446467363539010208 | 187185351003043358576156862161988711705510218549154901979660075089238236376317969895844237428229013396411577856597178822608187644376617759366056032794304 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.85162394,
0.64751327,
0.61874277
],
[
1.04711461,
0.35219698,
0.65851345
],
[
-0.77928329,
-0.11368486,
-0.04979049
],
[
0.57243768,
0.02279247,
-0.04249863
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_24651"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4899216234097278087511571 | 4899216234097278087511571287402533055775433494107371132632616461581167308060814533878878193613442747360326364268698601102176800560235058034016719180914716 | 2025-07-02T16:24:15 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.639872 | null | null | null | null | null | null | null | null | null | null | null | CO_6957987859632294390893166 | 6957987859632294390893166516283008829481328418960455313462564301236309304705833235696233975576455226488259019691050044097339680463501027984945383481506764 | 4802742035867252784913672353751402602635123270424332754198959101612145523016190705504355017610124555585163063352955987846177410522494833238786165933511867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.87313119,
-0.49345353,
-0.80077297
],
[
0.78421935,
-0.87556615,
-0.10323493
],
[
-0.73760485,
0.04222727,
0.09054529
],
[
0.55893851,
0.05390467,
-0.01141298
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_27946"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4899859119321270323558719 | 4899859119321270323558719976828710452428450884891479230383190938963990660196466640915910699402902433872560413123494855739819621142355189538332514574512061 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.734044 | null | null | null | null | null | null | null | null | null | null | null | CO_8361683552461332948501700 | 8361683552461332948501700404574437443536010744461728002939869271600884834843141726063827432939315980089742488602826301618168076975209068420724477465115794 | 3578463510149409393907240553236373563877927116656793484951196158781944089712891764845654015665151153201400811099804192673612231152793168098246654089925442 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.19762708,
1.32909074,
1.21846504
],
[
1.29410382,
1.23910288,
-0.40874824
],
[
-0.01380476,
0.54262154,
-0.04028287
],
[
-0.05873114,
-0.56891509,
-0.02079776
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_17028"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4900019265615307403665465 | 490001926561530740366546529792518891041783931396863300919913246382333583040907282476934846642607501827892156819648600465619532946172516390368766317533450 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,105.425409 | null | null | null | null | null | null | null | null | null | null | null | CO_5329135254025154485203349 | 5329135254025154485203349495318067452131156860121905980337817990256856210101435379815819252278324154805695443020711061605790992301558572195658073163955287 | 8159937472774124692805294589612304864285599599397634022126471242341655247416962792163495122661876239922219132484855636640393929566381930306927619932669056 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.55369824,
-1.37862361,
-1.16903774
],
[
0.50577103,
0.42652897,
0.32528214
],
[
0.5330839,
-0.37322627,
-0.40688001
],
[
-0.46681887,
0.33998951,
0.35841849
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_21991"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4900515178077725155460183 | 4900515178077725155460183232457229090333854827644469638784405888705348404266653968604233885892945714137744080115171129915485455928760440860517544261245113 | 2025-07-02T16:24:14 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.476628 | null | null | null | null | null | null | null | null | null | null | null | CO_1183836039749007829688504 | 11838360397490078296885045926433039409182903499620491006006737626212213975575970039945912214049565098667139043162921869247821140028082413344436656084175777 | 5212313299309658166445790163819879197036009659929193454022014990709754823504840504167869160943812001187459422258510805200496121940294710856388434971927099 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.10145998,
0.92342651,
0.00347685
],
[
-1.03629292,
0.80248725,
-0.00459144
],
[
0.7912339,
-0.06891066,
0.00032338
],
[
-0.59769963,
-0.05621248,
-0.00017293
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_23460"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4900573772764071416598935 | 4900573772764071416598935368450013924359453317927004937145188814192708115010692169625078797454658757594229334837880297650841491790506168893888960250549974 | 2025-07-02T16:24:34 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.652504 | null | null | null | null | null | null | null | null | null | null | null | CO_1196678895940726390418965 | 11966788959407263904189654609762824793283894949245284659955135581539691715977880044957921378191639839693403368374286775351827048062775686424240926735463 | 2140796223680970413772149270617812497931700777796937831502454910338088562504865258743250369270328843963812029716223148057399328261573613146634299836069039 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.94226396,
-0.93745259,
0.0016603
],
[
-0.90900888,
0.77916557,
-0.09566859
],
[
0.73125447,
0.13719995,
-0.02597586
],
[
-0.55072662,
-0.09309264,
0.02536448
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_30989"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4900873276010730327620121 | 4900873276010730327620121222768763958471194866775522902188851132162221828556404152741537905901291070181805974954443342407986897161563427367296174901849469 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.294793 | null | null | null | null | null | null | null | null | null | null | null | CO_4631404835640382449809521 | 4631404835640382449809521607223428536493714888663967820405970296866792894098736733187855444101994911684583423630836940571042448317848358176670102263182375 | 2740340100064356096772888319582875300067943861442385866298399735514102585479201834835357616676016472576603210326128547338591265514703893113734528107653330 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.29958595,
-0.94356423,
0.7886847
],
[
0.36164143,
-0.77778439,
1.63225224
],
[
-0.10204144,
-0.33224969,
0.36906483
],
[
0.13565444,
0.3577271,
-0.42942766
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_14327"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4898353180195726727058335 | 4898353180195726727058335490860965983669667360648425609709855850815044931988977914667016431200013256017256660087062839442680017169667650631691636906305748 | 2025-07-02T16:23:15 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,110.47132 | null | null | null | null | null | null | null | null | null | null | null | CO_1251173877717546375453851 | 12511738777175463754538515295726272949118104394009891497609965606823615712746882882344252819199696056017027875716847408866431486915833271501510849907992286 | 10187532554001884072329402849106312114125311059171131692703134451725207326353464026480830205434315037107651706167396469162135127564083448543918612639941913 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.12419341,
0.99600722,
0.34016183
],
[
-0.38054384,
1.05770792,
-1.12448862
],
[
-0.36984083,
0.47824401,
-0.08961577
],
[
0.37228094,
-0.48819977,
0.11665292
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_864"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4898441704736027685347548 | 489844170473602768534754807967968551755480598370778301222788329037017444778234991562410909409173273490319531283293147858839435657349392504289862917238566 | 2025-07-02T16:23:52 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.152472 | null | null | null | null | null | null | null | null | null | null | null | CO_1126863697367512152385796 | 11268636973675121523857967160120152936375122609220474524987672477914739077240840939098719513597037083400163156361315968547945570508290340992684240162641143 | 6319049649771969371256224016634260436918740932935324080547411549792563817512273841762830954038499469905141591933064191337666115128455959524693929300473173 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.14979487,
0.34567874,
0.89829673
],
[
-1.2835419,
-1.25236764,
-0.61954054
],
[
-0.6449235,
-0.07052585,
-0.30740435
],
[
0.63716874,
0.11004085,
0.21306239
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_18394"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4898614208619420966569689 | 4898614208619420966569689098759099439938681449325216610397906755747709752759585883308758487905733254841098606879046440099789586802738170975024764445818634 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.062264 | null | null | null | null | null | null | null | null | null | null | null | CO_5585025412718655060801265 | 5585025412718655060801265507749379630623742449981158807582571405554397441416045429147325780553311542985311611049693572431949186584320236947283616223131053 | 2011973940113007908753128570816227581756806923242906180760031078438212655730283769532787622719051337864823880481254125601900682542893667106999219938596705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.78090682,
1.65757819,
-0.24055189
],
[
-1.44868136,
0.17151937,
-0.62506373
],
[
-0.53462495,
0.19624367,
-0.14012896
],
[
0.54158052,
-0.26247932,
0.15967179
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_8614"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4898825599215755419130506 | 4898825599215755419130506119625069765522684364663669639848989148838827627572262044191374069594758114903464024393659269580992787566801718736719034218077036 | 2025-07-02T16:23:51 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.503105 | null | null | null | null | null | null | null | null | null | null | null | CO_6623015293305822226756223 | 6623015293305822226756223558547886703977246635132407040690859907238699733917655795651121139876158447757046149327100021514726702704220485037533739419008189 | 8501626803455415499331907886470291257874850916607377462183584221884065515882442459284087338835863575969523743861299800147480855403635556663543249645971431 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.10379592,
-0.97597208,
-0.69507848
],
[
-0.42556114,
-0.28501139,
1.39438863
],
[
-0.50706262,
-0.11469362,
0.40142448
],
[
0.47678127,
0.16550098,
-0.34522698
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_12862"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4903272412065600801037213 | 4903272412065600801037213101387245843941550989632877172068173567657037514091691687961009580589924277758840699256305625650970897187171022943808579088422258 | 2025-07-02T16:23:17 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.491274 | null | null | null | null | null | null | null | null | null | null | null | CO_6904418894119841058602284 | 6904418894119841058602284437919271877712806241613404442677060736208976426367665667332552297204198581857178894531456346477647530881028363665182800252479016 | 426232402459150512313272814893117565445121438746358625268452935823646123616159974787338337152421966195895069980369974405387268625725093476157797228365002 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.54510549,
-0.36185094,
-0.29231309
],
[
0.50478113,
0.09874915,
-1.24242173
],
[
-0.3890772,
-0.19649527,
-0.4658889
],
[
0.35745057,
0.16399611,
0.44623001
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_5339"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4903254020641017625455291 | 4903254020641017625455291339777425672782707585439008001546275829529434584051662314446305446981510397899530246252356140357312000094692764462087696777401901 | 2025-07-02T16:24:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,106.616386 | null | null | null | null | null | null | null | null | null | null | null | CO_1058745812069390933243165 | 10587458120693909332431656414450142379843965831275973105302545599663687148038439464012816755365392993913452569336129432098463389658109821393043993568687665 | 8947130040557975566772875750030235617948361232045934496049473346956421910840522299184535248691565668097427718398341555077236780446553048960559740029547139 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.15181764,
-0.43821608,
1.15488292
],
[
0.60163992,
0.47065892,
0.67468179
],
[
-0.82678153,
0.15490556,
0.04479136
],
[
0.65044278,
-0.11944913,
-0.14547363
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_29101"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4911123399404490051503092 | 4911123399404490051503092874638265220779114401397635821882375740529116196222541221262385845822954387409883970926552290901305004451706023185334619830243681 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.984198 | null | null | null | null | null | null | null | null | null | null | null | CO_7009904885874135567779046 | 7009904885874135567779046433814738077345223190086308229976088783152570566434531808255094314763367889592504697286955891619413207743490721627206752936684799 | 4600538064921775968665194318077958455405359570942361550556774373699896808811218593864424548120905562126952627560852554924520722063512000652359553066033805 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.39172364,
0.98788467,
0.177694
],
[
-1.40296366,
-1.08929189,
0.20543102
],
[
-0.62419519,
-0.00966122,
0.01362913
],
[
0.64438594,
0.01363779,
-0.03436546
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_2471"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4911203112399432861228427 | 4911203112399432861228427268422961557329045163741808375017563294522990598187212155238343543277041819319629521262858738341392759959900854068478642822089732 | 2025-07-02T16:24:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,106.323111 | null | null | null | null | null | null | null | null | null | null | null | CO_1225426408369889046265598 | 12254264083698890462655989195581360426859649873247398154571216525599728746398694624729282527525554922917574641103732280135676740581583402259150712117311444 | 8970675834741335564772607611854171254996314753348743909688946644112345850446483470910314508275644196352098512236557927119975650205224847953153710332965285 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1947275,
0.8123763,
-0.46042722
],
[
0.52979055,
-1.21904865,
0.93738816
],
[
-0.49230261,
-0.46628038,
0.70197803
],
[
0.26182842,
0.37640936,
-0.5560771
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_29167"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4911690387611233600961078 | 4911690387611233600961078951519246538286351652222980042560146339228860589386809932504635816659721417241910079334437513596370223388583135319242144518213198 | 2025-07-02T16:23:51 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.599846 | null | null | null | null | null | null | null | null | null | null | null | CO_2073838288544624571775448 | 2073838288544624571775448659070469204181399010432386483226778357828793058053613176840908515523343343144922130306196998505979603622694953548638473981780324 | 7645200768236086835623706189272780779314085355148521753538041773947591597350629924446805236377289464445979234636772522159283354933802637126150633722171696 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00878162,
-0.45740629,
1.12546428
],
[
-1.48891666,
0.79369008,
0.7513588
],
[
-0.29133839,
0.22892828,
0.57654803
],
[
0.31183523,
-0.19293973,
-0.55080542
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_12228"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4901196617348107183053849 | 4901196617348107183053849579887767522329582361510073921969198334712572279573023049200399859166677841441016316985379710419033833551727204495455391256164415 | 2025-07-02T16:24:33 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,108.838981 | null | null | null | null | null | null | null | null | null | null | null | CO_6239287312384010296087944 | 623928731238401029608794468708673407394642852883185102807989729066622247380210969252838723074988198780568411853542120567771750382149636912855728493289497 | 12459172161924658330206211426583271190933797222233450748138911452266822208901844410960110153816670165330759969102041480189297836956051252392022516031864460 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.18072788,
-0.85666439,
-0.02151935
],
[
1.01649436,
0.79644986,
-0.02593059
],
[
-0.74623232,
0.11668569,
0.00164705
],
[
0.57303009,
-0.08478409,
0.00173096
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_30198"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4901417228327574199624148 | 4901417228327574199624148210348504393223391646272766183346620273455654465385323237339867872263296982702283089692186091925864431136740826161022446479701463 | 2025-07-02T16:23:16 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,109.557243 | null | null | null | null | null | null | null | null | null | null | null | CO_3771330773046187108806442 | 377133077304618710880644205000642062202311174806804097842103750726144860684745577630178777058001824518342656831983856881220571295987383096277027406223456 | 1127106745139423321181402724359983281190565141447057800373060459029468284186766758588750157260747725440047185681668731644428425531075690274110960906402576 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.80102971,
1.15117414,
0.61289316
],
[
-0.96211283,
-0.29916855,
1.24697184
],
[
-0.57978289,
0.05845137,
0.25849397
],
[
0.54606943,
-0.09753656,
-0.31112052
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_4891"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |
PO_4901543335132988128048121 | 4901543335132988128048121288361210404324402643321254724671670951418350042092662471665364551822811521772567670302875982266259982524072471145028578515962860 | 2025-07-02T16:24:15 | DS_pci59t5zafkx_0 | 1 | MOLPRO | MRCI | -3,107.583044 | null | null | null | null | null | null | null | null | null | null | null | CO_8448183465482187659198468 | 8448183465482187659198468096067504516085249422009754288377820357065105060168739376452663641352532504354083684032401237751749216916119867828962396515042275 | 10877724970835821773243392295222253558054108310353028195401478627117776132578694376911436896174150717832580253621292815717901911553703922799688623339253277 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.19683154,
-0.89406376,
-0.03879154
],
[
1.07720786,
-0.07515817,
0.80590037
],
[
-0.74892421,
0.10281175,
-0.03912582
],
[
0.60111621,
-0.04026485,
-0.04313061
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
1,
1,
6,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"QM-22_H2CO_to_cis_and_trans_HCOH_28290"
] | null | data/MD/0205/MD_2682155397138376378020205.json | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} |