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_1000192810187592456947513 | 10001928101875924569475131567716355507147317534074534102215337780360529885167283979655135861667973695705416471274173321320887084772383590484452135904335996 | 2025-04-16T16:30:40 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.855241 | [
[
-0.11905439,
1.55364633,
1.02732043
],
[
-2.10934371,
-0.19133612,
-3.06493277
],
[
1.49645009,
4.15112185,
1.7101821
],
[
0.270327,
-1.52164019,
-0.1273116
],
[
-0.14193712,
0.46640907,
0.294739
],
[
0.58339554,
-1.49525572,
... | [] | null | null | null | null | null | null | 4.73243 | 2.341227 | null | CO_1201240947328132086701773 | 12012409473281320867017735809925641657896546411202425898133172177354314095574634266639772902056673892333445878498753738510957519051066900070334104694984788 | 8402513704499617674403544713623515513917527476322198032337869173144293633081475201316656420153540687918267181185420918849284441778164151193439329632668085 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.72677821,
-0.3621023,
0.02950757
],
[
-1.29306669,
-0.64259327,
-0.1445754
],
[
-0.566438,
0.12368232,
0.54101693
],
[
-3.15866787,
0.74121901,
0.39340529
],
[
0.09799713,
1.14337884,
-0.2667068
],
[
-1.32176245,
-0.1538481... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_2385",
"xxMD-CASSCF_malonaldehyde_val_state1_2385",
"xxMD-CASSCF_malonaldehyde_val_state0_2385",
"xxMD-DFT_malonaldehyde_val_2385"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000133279118823005095129 | 10001332791188230050951296848703510776232862265574341741182011194753504021646423917075307058213767802679364919851013040347952730200147874831885016606628841 | 2025-04-16T18:03:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.324721 | [
[
-0.80045106,
-0.7346219,
-0.15834977
],
[
-0.2247794,
-0.92807715,
0.14343181
],
[
2.02752049,
1.53878508,
-0.25702642
],
[
0.27792933,
-0.23094522,
0.16985695
],
[
-0.30184883,
0.42501297,
-0.26297723
],
[
-0.33473498,
0.1757... | [] | null | null | null | null | null | null | 2.558273 | 1.007384 | null | CO_5378453870145011738170128 | 5378453870145011738170128651585310090265503118201643776246496384356548720221652001246418673538404509362315511827237488822510933243048111424179241875804734 | 10190241028184448191071668916631383327835531913950549443611448147168752662908771531541874064053038323315984043754984860479243469645281563315917119220598190 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.71435131,
-0.32959375,
-0.00409273
],
[
-1.35959338,
-0.82255538,
0.05747706
],
[
-0.18929336,
-0.04683328,
0.03050101
],
[
-3.11843448,
0.95873926,
0.09154735
],
[
-0.26764832,
1.32426384,
0.19646157
],
[
-1.18573603,
-1.8... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_2563",
"xxMD-CASSCF_malonaldehyde_val_state1_2563",
"xxMD-CASSCF_malonaldehyde_val_state0_2563",
"xxMD-DFT_malonaldehyde_val_2563"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000106499532933231734948 | 10001064995329332317349486036466646098538277832288292405739394461863642458561010087424444213189566183444970320359919387836262757053956277221799163987155592 | 2025-04-16T16:09:11 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.274431 | [
[
2.65349829,
-6.40088429,
2.05397824
],
[
-2.29733596,
-3.89796483,
0.70355204
],
[
1.65100438,
1.64969135,
-1.29260366
],
[
-2.3868446,
5.21619732,
-2.20303048
],
[
0.58979881,
0.28268807,
-0.08449741
],
[
-1.02210268,
1.21201... | [] | null | null | null | null | null | null | 7.227116 | 2.95035 | null | CO_1181962948004623093335132 | 11819629480046230933351326154860592320838283887989297011142165042812679670631501480511481772857117523400514923407328176431839802393126036007362070196585916 | 12374320001375485472515625592300446842380805819132294769854244220753373059287968298708463926382276994018801096774970461533806830375100985083413367760291358 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.92536187,
-0.42806631,
-0.04513452
],
[
-1.47063339,
-0.36489222,
0.45742674
],
[
-0.59974463,
0.39349889,
-0.17761572
],
[
-3.23160626,
0.65439415,
-0.37840415
],
[
0.35993127,
1.02965351,
0.56340032
],
[
-0.9545148,
-1.32... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_232",
"xxMD-CASSCF_malonaldehyde_val_state1_232",
"xxMD-CASSCF_malonaldehyde_val_state0_232",
"xxMD-DFT_malonaldehyde_val_232"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000135290529728230114498 | 10001352905297282301144983273798962443051368021968274050513713580881015307561177478377074227112652967799433949248485906188824553689113672723692527136362775 | 2025-04-17T18:48:22 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,056.84224 | [
[
0.48446249,
-0.62855997,
-0.6479367
],
[
-1.18910041,
-0.62342446,
-0.0896489
],
[
1.91104425,
-1.16954444,
0.37025983
],
[
-2.56489978,
-0.92669067,
-0.7076106
],
[
0.22501798,
0.62994211,
0.68867812
],
[
0.10534764,
0.484184... | [] | null | null | null | null | null | null | 2.967139 | 1.424111 | null | CO_1723979513652729669048843 | 172397951365272966904884329268174249345220238656872783189559482277257599191124046947433109236544465328626600758081854608219707686959839302767177033507406 | 4818624687463390054621736099707097602398186305396300919796928100461307928818216522751560137745638819019407373614165972757099926746917154517592506193184271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.53353937,
-1.22285508,
0.86288829
],
[
-1.27530194,
-0.7166257,
0.6805399
],
[
-1.19855525,
0.72992448,
0.63384707
],
[
-2.36417492,
1.29647756,
0.85698988
],
[
-3.77707172,
0.03410513,
0.59271852
],
[
-2.80287509,
-2.28239... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_4463",
"xxMD-CASSCF_dithiophene_val_state0_4463",
"xxMD-CASSCF_dithiophene_val_state2_4463",
"xxMD-DFT_dithiophene_val_4463"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000359717127014853606654 | 10003597171270148536066545540357492022959695251611320598051286588903370455222402287968648481723070681849460155326539199563979623234350316779196235864049625 | 2025-04-17T17:35:57 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.5329 | [
[
-0.6360354,
0.80194975,
0.3501158
],
[
2.53299059,
-0.36489932,
-0.60998724
],
[
1.73658003,
-1.5418941,
-0.34976734
],
[
-1.23813163,
0.79808051,
0.29345859
],
[
0.5663351,
0.08102748,
-0.00556175
],
[
-0.27209443,
-0.5089171... | [] | null | null | null | null | null | null | 2.933233 | 1.647456 | null | CO_1399966866086293903810660 | 1399966866086293903810660826223386765949942840255626525480183389032624690600720347742269564451286369071125116810934457599906731602749450218562208593112374 | 3802905408918701155803233833544235186363823489113672348573621852195387449296498071832742077262996992008901689054754563644070330749497330174326589924141442 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47814182,
-1.20139899,
0.5293238
],
[
-1.27147402,
-0.61114803,
0.43694503
],
[
-1.15337223,
0.79635501,
0.65345095
],
[
-2.38642607,
1.37866807,
1.06841575
],
[
-3.77823859,
0.11339285,
0.98318614
],
[
-2.68878669,
-2.2213... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_1468",
"xxMD-CASSCF_dithiophene_val_state0_1468",
"xxMD-CASSCF_dithiophene_val_state2_1468",
"xxMD-DFT_dithiophene_val_1468"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000323309602123844405144 | 10003233096021238444051447382044136615641671130956266368989134817946734214603142244277708066718303033121998145379531089057869395988275317224922092347013298 | 2025-04-16T21:12:08 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,601.229761 | [
[
2.31983732,
4.13899893,
-0.99139991
],
[
-0.29172664,
-1.34721991,
-0.0543834
],
[
2.2419918,
3.47494819,
0.84447536
],
[
-2.21645561,
-2.7548487,
0.68882411
],
[
2.7667076,
3.53433985,
0.20871128
],
[
-1.17610237,
-3.15301038... | [] | null | null | null | null | null | null | 4.84725 | 2.211189 | null | CO_2090324547598200681891580 | 2090324547598200681891580484917333719754410822302371502514455806932327510805658944632413257694999340090696956737176785418572242977294201946247265743204990 | 2799993195958973235187887853828806201262532903909115435372754695919981072606573140421567616891908719400378310235102957268611860347476456918070214171941190 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.33507925,
0.36347553,
-2.94238052
],
[
0.28303766,
0.69378968,
-1.78595452
],
[
0.94507951,
1.86248193,
-1.63273076
],
[
1.14872388,
2.81752164,
-2.73150194
],
[
0.4422291,
2.40153969,
-3.92900857
],
[
-0.17270584,
1.270556... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_3248",
"xxMD-CASSCF_stilbene_val_state1_3248",
"xxMD-CASSCF_stilbene_val_state0_3248",
"xxMD-DFT_stilbene_val_3247"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000340078150382297309599 | 10003400781503822973095996560094805910656804385758793699564349141025325952264328373678144922309384477547610892793832621620139490367646143658761664454375258 | 2025-04-16T17:20:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,471.665432 | [
[
-0.33745607,
1.80399811,
-0.0734348
],
[
-1.63772789,
0.2028156,
1.59733873
],
[
0.67307868,
0.87688506,
1.97420284
],
[
0.13373014,
2.6723367,
-0.98668259
],
[
-1.39398637,
-1.80154226,
-0.77267695
],
[
0.38619217,
0.06369035... | [] | null | null | null | null | null | null | 5.389027 | 2.063851 | null | CO_1312857110410219442695271 | 1312857110410219442695271750380507906732953793660231568702936492669698856164159019565180602316028789953260862619083614115467310837340519193996449876881236 | 13046905557192562458907717668908046892809128106872680717903965465646528658919817528449789298957001588575009506878365464853652522328187121706509257129665741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.68163943,
2.61690248,
-0.9256745
],
[
-4.98205017,
1.74948962,
-1.7996524
],
[
-3.65070903,
1.95313953,
-2.00015949
],
[
-2.85370441,
2.77779346,
-1.16919122
],
[
-3.53576391,
3.71492076,
-0.3684844
],
[
-4.93796625,
3.7090... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_243",
"xxMD-CASSCF_azobenzene_val_state1_243",
"xxMD-CASSCF_azobenzene_val_state0_243",
"xxMD-DFT_azobenzene_val_243"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000363092328407864340293 | 10003630923284078643402936156962160039052146513869235868253113455040044130859414164655949767027002127850592835314967333845086029637660974901447243275228714 | 2025-04-16T20:44:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,222.621089 | [
[
-1.41970574,
0.56682584,
0.62611276
],
[
-0.48572205,
-0.96372376,
-0.4797837
],
[
-0.77783717,
2.34682362,
1.23418537
],
[
-0.06810299,
0.36009647,
-0.44054472
],
[
0.84402701,
-2.31931702,
0.24147805
],
[
0.03447276,
-0.3670... | [] | null | null | null | null | null | null | 2.7633 | 1.61292 | null | CO_5647039541462463285967157 | 5647039541462463285967157347410886530590967046450926677747218896414317609790627437267420852501115165971539498480335523409192958691450737452103073127829822 | 7448884682587153913070971920474224706470619787225918959285967793917418285752066865927354905077559079589685857114197405149212746721401035837851227379159429 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.63994344,
-0.29043778,
0.33163076
],
[
-1.40717901,
-0.73829349,
-0.25104902
],
[
-0.17149751,
-0.04759973,
-0.09178615
],
[
-3.17583412,
0.83635466,
-0.14647515
],
[
-0.24382393,
1.31704226,
0.41605512
],
[
-1.26717542,
-1... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1783",
"xxMD-CASSCF_malonaldehyde_val_state1_1783",
"xxMD-CASSCF_malonaldehyde_val_state0_1783",
"xxMD-DFT_malonaldehyde_val_1783"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000363893710037311785681 | 10003638937100373117856816650148229837625594047780161036545707939012106585967715001069778376452947380983657999478303940523574415216649909003919979854575395 | 2025-04-16T16:31:50 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,222.807898 | [
[
-1.16500324,
-0.3998781,
1.40368044
],
[
1.94853454,
0.49537433,
-0.53662058
],
[
-2.19233296,
0.36751498,
1.01609617
],
[
-0.71496297,
1.41330214,
-0.98734919
],
[
-0.27664837,
-0.46630916,
-2.01421237
],
[
-0.00790639,
-0.95... | [] | null | null | null | null | null | null | 2.444145 | 1.693381 | null | CO_9485916878633871276874743 | 9485916878633871276874743780785505675513760046917335271904595217478977565579625488924763008532709060379829531068271318426506906486340966328776490997430924 | 3887001801387839590984584522270152358748459260449126677943012099531597945656940066796937685345092262745646082482052141823475444393062653664126988485797305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.65927976,
-0.28414851,
0.34489469
],
[
-1.46957903,
-0.7328921,
-0.27449055
],
[
-0.14904311,
-0.00153355,
-0.05865154
],
[
-3.1573101,
0.80186987,
-0.15596071
],
[
-0.21533027,
1.30751292,
0.41583264
],
[
-1.26275683,
-1.7... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1772",
"xxMD-CASSCF_malonaldehyde_val_state1_1772",
"xxMD-CASSCF_malonaldehyde_val_state0_1772",
"xxMD-DFT_malonaldehyde_val_1772"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000346536560854687506621 | 10003465365608546875066214552922391180621610556793506016940697253473359023252070479252282325902985101355594174086510224887323547202578086510573355638233379 | 2025-04-16T16:48:30 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,219.990888 | [
[
-0.88434066,
-2.75993031,
-1.8973126
],
[
-2.02373804,
-3.79015733,
2.34437187
],
[
5.57210834,
-0.82426595,
-3.36318704
],
[
-0.48345769,
1.28686936,
0.6455286
],
[
-1.56165463,
2.45131008,
0.90694868
],
[
-0.73825947,
2.2463... | [] | null | null | null | null | null | null | 6.560399 | 2.98235 | null | CO_8228047310978955394600963 | 8228047310978955394600963893107557215302322706913509785572096168100259792175634239414660616543866319045690371114183542505970481744633475115400850994812254 | 10119205360095942481244534084215805402669261075040757037409320858029280474029329327215378345673055925863907486503488215796999957070409751605827868142154303 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.63279605,
0.01356203,
0.1349961
],
[
-1.34252393,
-0.48255107,
0.33670949
],
[
-0.21620662,
-0.02528919,
-0.18542566
],
[
-3.72572924,
0.59482633,
0.23032778
],
[
0.2595385,
1.16815136,
-0.03498241
],
[
-1.17375557,
-1.7690... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5504",
"xxMD-CASSCF_malonaldehyde_val_state1_5504",
"xxMD-CASSCF_malonaldehyde_val_state0_5504",
"xxMD-DFT_malonaldehyde_val_5504"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000458860852294704935701 | 10004588608522947049357014928591522591213152374453186393438961963926253933609275975346460411944929358948759078764672812537635015400265446772644864777477896 | 2025-04-16T21:14:40 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,606.01786 | [
[
0.48914085,
0.72021636,
-1.66469815
],
[
0.06274177,
-1.49923613,
-0.50258537
],
[
-1.55889622,
-1.52266051,
-1.84779443
],
[
-1.67228922,
-0.16940811,
1.44687299
],
[
1.27055414,
1.95939022,
-1.68197492
],
[
-0.599084,
-0.445... | [] | null | null | null | null | null | null | 4.783369 | 1.853517 | null | CO_9631111752253480662339850 | 9631111752253480662339850829274997316912947698079032098551355729638389960877030149086013689506384012475518648804380834857697386397005552258167803977500249 | 9219659611543687845009889466944599523034188077076681404818748457242453751542901194570480357976932517617510825807141532208596235293003263254140761612694534 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01525208,
0.63749046,
-3.00214391
],
[
0.30545235,
0.91046014,
-1.69843901
],
[
1.11100332,
2.0018343,
-1.38358288
],
[
1.4077888,
2.90162188,
-2.44666944
],
[
1.07201014,
2.52574492,
-3.71162444
],
[
0.42176367,
1.40586702... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_5583",
"xxMD-CASSCF_stilbene_val_state1_5583",
"xxMD-CASSCF_stilbene_val_state0_5583",
"xxMD-DFT_stilbene_val_5579"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000446570404139302001643 | 10004465704041393020016437961724001230219200169628166713985711567769361153953304226558887541096078752224476336867528717690107489936697630620024774432200767 | 2025-04-16T17:31:19 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.18024 | [
[
0.87516212,
0.07050249,
-0.15122298
],
[
0.0492932,
1.86990083,
-0.16162245
],
[
-2.13075825,
-0.93950813,
0.48322555
],
[
1.22629895,
0.01534198,
-0.16394604
],
[
-1.07529211,
-0.03483788,
0.23127732
],
[
-0.37449701,
0.06333... | [] | null | null | null | null | null | null | 3.677963 | 1.466539 | null | CO_9666381463012691405963255 | 9666381463012691405963255633905840697681660137703103146164388954005654410601123569022779775649833258800931849308653929190467415414333104406509780398871325 | 9723593303606853752313046543289126083735620965463185191957194707529862235505226762037555427695032597095755794337610139977489607977716087858473604867022940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.48913027,
-1.25746445,
0.55737231
],
[
-1.25276324,
-0.65622581,
0.48354096
],
[
-1.17103254,
0.8002878,
0.63692101
],
[
-2.58629724,
1.35462939,
0.88244465
],
[
-3.74053848,
-0.00822304,
0.81727571
],
[
-2.62902291,
-2.303... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state2_6132",
"xxMD-CASSCF_dithiophene_val_state1_6132",
"xxMD-CASSCF_dithiophene_val_state0_6132",
"xxMD-DFT_dithiophene_val_6132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000448000545232679989909 | 10004480005452326799899092578260650447709771956633343484632693563010540750080523816103055018567848716048304780018042948516635122229491333668199319815579344 | 2025-04-16T16:46:28 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,602.877239 | [
[
-1.4565659,
-0.6688564,
-2.51262817
],
[
1.20148839,
-0.30315424,
-1.35484288
],
[
-0.98191175,
0.18622466,
-0.95359477
],
[
-2.07273789,
1.73563587,
-1.71886957
],
[
0.11011319,
-0.65550012,
0.49761208
],
[
-0.43770003,
-0.65... | [] | null | null | null | null | null | null | 4.234547 | 2.01178 | null | CO_6487489188563101771155135 | 6487489188563101771155135967269603998430159772459591814755082011969081843138241747270033086029691801864342889821633029355236292401737714193535124284177944 | 2373566867783283350715821560139295209044810637355370896878734078356510489752524239603246398475681236392323872961008605958845697068143048008101611374238346 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11347545,
0.64519483,
-2.98624192
],
[
0.19717289,
1.00301466,
-1.66762886
],
[
1.11146363,
1.96270054,
-1.32617618
],
[
1.57930904,
2.84098718,
-2.2953872
],
[
1.32580438,
2.57433659,
-3.71692736
],
[
0.66621258,
1.43474503... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_5178",
"xxMD-CASSCF_stilbene_val_state1_5178",
"xxMD-CASSCF_stilbene_val_state0_5178",
"xxMD-DFT_stilbene_val_5177"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000489150265283234224843 | 10004891502652832342248430142388790137296078533639732636079867279094090864832303667291716680788523604592953956254690669770662165372769529459357501363859287 | 2025-04-16T17:44:41 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.211124 | [
[
0.51685478,
1.1068019,
-0.95716515
],
[
-1.16814835,
-2.77828697,
-1.77191612
],
[
1.73411168,
1.77790961,
0.57752145
],
[
-0.00137624,
-0.08477066,
-0.25895497
],
[
-0.66765579,
0.78163407,
-0.63439384
],
[
-0.39590779,
1.350... | [] | null | null | null | null | null | null | 3.49616 | 1.55734 | null | CO_1188628589825987847414107 | 11886285898259878474141074659058909050209786926251672441361366069127679893679250801110410466593623426856742431516487262423230631061072046730789515054534084 | 11148077814239604827027306433121648832877043831585188422224286292808603236318689149028550397454911798480946023731588698624805062099519133630192733778539981 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.74055321,
-0.4438264,
0.18753263
],
[
-1.36490996,
-0.69935531,
-0.31166673
],
[
-0.45392242,
0.02764764,
0.37651837
],
[
-3.04880961,
0.88341211,
0.11139425
],
[
-0.11450518,
1.30204186,
0.04045655
],
[
-1.12134335,
-1.678... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5140",
"xxMD-CASSCF_malonaldehyde_val_state1_5140",
"xxMD-CASSCF_malonaldehyde_val_state0_5140",
"xxMD-DFT_malonaldehyde_val_5140"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000464796419763249359187 | 10004647964197632493591871578621070930119690794411096479266685925537671644009180010334423003488743445011926227010860130059019561700906232734596834483703097 | 2025-04-16T20:58:52 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,602.31464 | [
[
-0.37206358,
-0.54540725,
-2.90516962
],
[
2.20797441,
1.6793799,
2.06118383
],
[
-1.24492848,
0.80154694,
-2.54828039
],
[
-2.21182322,
-2.96898529,
0.13292896
],
[
-0.16475356,
0.77415062,
-2.46809132
],
[
0.4373891,
-0.3669... | [] | null | null | null | null | null | null | 4.53176 | 1.933219 | null | CO_9025879456649133125970715 | 902587945664913312597071541182381295812594787759297702951525003633354330595686097461696905903140095828248980029011567410978380890950563478898115630624827 | 8699634647440598233396574764421070287455394047769358983114275635263181201594924311707689423573595756260826162987109721035449926765198812739958088112134441 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.15952067,
0.71370498,
-3.11279604
],
[
0.29326241,
0.80950034,
-1.7907753
],
[
1.14420186,
1.86311731,
-1.26358495
],
[
1.71707375,
2.96887031,
-2.24874363
],
[
1.51454665,
2.62100386,
-3.58920922
],
[
0.68213018,
1.59462929... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_3855",
"xxMD-CASSCF_stilbene_val_state1_3855",
"xxMD-CASSCF_stilbene_val_state0_3855",
"xxMD-DFT_stilbene_val_3854"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000452510815159423716214 | 1000452510815159423716214952543800893813565902780463528722134044506977389279508560320460389241749894331186264927471869288981309545505290140673404750767368 | 2025-04-16T18:07:48 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.721312 | [
[
-1.80436747,
3.40573607,
-3.43979567
],
[
0.09905667,
0.72791435,
0.6861649
],
[
-0.15763215,
-1.24759834,
1.32974621
],
[
1.4422601,
-2.36442923,
2.15092321
],
[
-0.66694779,
-0.69775984,
-0.15227767
],
[
0.23094521,
0.268022... | [] | null | null | null | null | null | null | 5.165944 | 1.795747 | null | CO_1033454880889922168629507 | 10334548808899221686295071696368243593254213307717410249308866235017025839142313954064163115444378549064598139254456519499852113336299261498490244689267446 | 6995839844889763324407235225719094521372815407792355085995141509750328101817601418539164726220768951871902337470432658156529610887923007464015210794415768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.66743292,
-0.3589032,
0.45398374
],
[
-1.40460293,
-0.7447753,
-0.07538345
],
[
-0.29677974,
0.10465971,
-0.21166227
],
[
-3.22115693,
0.8454271,
-0.25312548
],
[
-0.07113977,
1.33020816,
0.40315995
],
[
-1.27308578,
-1.831... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5911",
"xxMD-CASSCF_malonaldehyde_val_state1_5911",
"xxMD-CASSCF_malonaldehyde_val_state0_5911",
"xxMD-DFT_malonaldehyde_val_5909"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000524176116617457950172 | 10005241761166174579501720965942259470261071920331035822494703512024515487824616648088840550956742409954915845866405880168883463487627875526976570002605334 | 2025-04-17T17:45:49 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,054.012854 | [
[
-0.57134782,
-1.00675876,
-0.48970674
],
[
1.88567368,
0.39794881,
-0.18656055
],
[
0.09333784,
0.29866332,
1.05111371
],
[
0.75938227,
-1.5011118,
-0.3629404
],
[
-0.48070549,
0.95082046,
0.30712578
],
[
-0.06723005,
-0.29821... | [] | null | null | null | null | null | null | 2.114797 | 1.227456 | null | CO_9245722344654773844256247 | 9245722344654773844256247572446227754678842413479351929694153653228791737759057698229819772932390953911755800188283954347465205069659100064599833115658256 | 844126820968666724552843038500244859681780492316854231166670919386827371916940486420897826402413952825397677570420548657514472974473332527270480295940751 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.53965365,
-1.14311929,
0.44772629
],
[
-1.31936109,
-0.69450743,
0.20298557
],
[
-1.08020622,
0.67308746,
0.55067408
],
[
-2.3348633,
1.28685384,
1.08526766
],
[
-3.66235881,
0.02638576,
1.1146105
],
[
-2.92772926,
-2.06622... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3000",
"xxMD-CASSCF_dithiophene_val_state0_3000",
"xxMD-CASSCF_dithiophene_val_state2_3000",
"xxMD-DFT_dithiophene_val_3000"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000561921657511209851280 | 10005619216575112098512808477184594851611851796218796932524795100114591922069354537868301154758265759458721940466496822614158963609504840077701300241358466 | 2025-04-16T17:45:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,604.058411 | [
[
-0.35638464,
-2.31466864,
-0.29804612
],
[
-0.19090673,
-0.56735178,
-0.46415889
],
[
0.68978791,
1.65769923,
0.72328492
],
[
0.17219594,
1.46501658,
-0.77031486
],
[
-0.18285627,
1.19947388,
-0.95119137
],
[
0.13476182,
-0.18... | [] | null | null | null | null | null | null | 2.481047 | 1.349937 | null | CO_1636489079109108187085672 | 1636489079109108187085672323334541729175426473968120741879854113396738718118116449794736245693086587766270465210203102531046748875849665420859856016502046 | 9064255376007529642469932926582238749011725143260583811681862142706144784148969732231304093605012373684022208240934270441907750658260152088194502809636104 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.24111227,
0.51881579,
-3.03938504
],
[
0.19655644,
0.80237242,
-1.79719182
],
[
1.00236541,
1.84799352,
-1.45927579
],
[
1.25774147,
2.74512763,
-2.54528242
],
[
0.81536464,
2.41858137,
-3.84822714
],
[
0.06607279,
1.318239... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_3586",
"xxMD-CASSCF_stilbene_val_state1_3586",
"xxMD-CASSCF_stilbene_val_state0_3586",
"xxMD-DFT_stilbene_val_3585"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000508314086268676401410 | 10005083140862686764014101997511946920423187595235298146503726627355502388153109701326726578882071540597999458523842194284984956199109048078224830067472510 | 2025-04-16T16:43:28 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,054.039032 | [
[
1.05447625,
2.4403583,
0.82977282
],
[
-2.02898392,
-0.87545436,
-0.73239318
],
[
0.2409549,
-0.10478631,
0.12226891
],
[
0.11833277,
1.8114922,
0.67977716
],
[
0.06227039,
0.06773384,
-0.26462786
],
[
-0.0517245,
-1.39732958,... | [] | null | null | null | null | null | null | 2.784922 | 1.565097 | null | CO_5970987190464200505422341 | 597098719046420050542234149024199276869530781044865068723240646696961088039375506672955407124316332671851538369030415045843406108612428257844854214206443 | 4157488908152708771954660122667774236881457001837412586908171612703034589947704785167221651353324837503109115300554307252662877225679354973986732569224064 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.43228937,
-1.29430853,
0.41282527
],
[
-1.19069808,
-0.64046954,
0.60932723
],
[
-1.17255454,
0.77866402,
0.72884833
],
[
-2.54431408,
1.23900118,
0.9072074
],
[
-3.77293734,
-0.08326632,
0.82901876
],
[
-2.73697355,
-2.257... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_907",
"xxMD-CASSCF_dithiophene_val_state0_907",
"xxMD-CASSCF_dithiophene_val_state2_907",
"xxMD-DFT_dithiophene_val_907"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000517817016687983581027 | 10005178170166879835810276755419469048780721260632344547843098535414705874380163956720858519526562824838796735239344181332044567148595225136346251914933495 | 2025-04-16T16:10:12 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,056.570507 | [
[
-0.65810665,
-1.07749377,
-0.07386956
],
[
-1.25688846,
1.14894152,
0.42724137
],
[
-1.14352658,
0.64025064,
0.77242788
],
[
2.31467765,
-1.59305025,
-0.79750437
],
[
0.72540328,
-0.06351759,
-0.14571059
],
[
0.84859055,
1.612... | [] | null | null | null | null | null | null | 4.403002 | 1.797208 | null | CO_8728001641199331423779849 | 8728001641199331423779849178227902046377645005899304433718648834701683975136915483989674193389469732772739433941148895444909776245719954354222767544045605 | 9997194750358620605117266973380870984773406533069170965805809370802810134487561515964084289982613195195273478836530356591073858914647954593201282808391103 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5567779,
-1.17428322,
0.49038587
],
[
-1.26274176,
-0.72976106,
0.37870052
],
[
-1.04165089,
0.72678446,
0.67893976
],
[
-2.45266187,
1.37857366,
1.10193687
],
[
-3.76900998,
0.10793568,
1.02108961
],
[
-3.01179821,
-2.2563... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_2262",
"xxMD-CASSCF_dithiophene_val_state0_2262",
"xxMD-CASSCF_dithiophene_val_state2_2262",
"xxMD-DFT_dithiophene_val_2262"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000551004503238649210975 | 10005510045032386492109750446657207308527278293941993150477677203743382659998623664285650901669678664883176721968619215397557830706613924810333671430399826 | 2025-04-16T15:45:08 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,221.59273 | [
[
7.0282605,
-6.47120822,
-1.93297434
],
[
-1.15012151,
2.9682919,
-0.72702201
],
[
-1.64014081,
0.28705413,
1.76629111
],
[
-6.37734376,
5.18278946,
1.79841094
],
[
-0.03356535,
2.84468896,
-0.57023511
],
[
-0.66586348,
-2.2578... | [] | null | null | null | null | null | null | 9.747275 | 3.742415 | null | CO_2594479195648190101345558 | 2594479195648190101345558011930074178816657124826693625317433320228135816583059753595010299700454709633289607457842919415841649294326677187717159433900889 | 920134383750397806134270220344372015624659743951658282032268350373912096321392990147322576751317783203076467960715297890855211153826502066151956320915810 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.74015612,
-0.02908635,
0.1226448
],
[
-1.29946962,
-0.6132554,
0.40202263
],
[
-0.25702392,
0.01686425,
-0.22327988
],
[
-3.65089052,
0.63216746,
0.23049396
],
[
0.24702738,
1.18582984,
-0.03049657
],
[
-0.96063587,
-1.5641... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5481",
"xxMD-CASSCF_malonaldehyde_val_state1_5481",
"xxMD-CASSCF_malonaldehyde_val_state0_5481",
"xxMD-DFT_malonaldehyde_val_5481"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000675012522430191335586 | 1000675012522430191335586830942969910319327244132346927053856868213732202291028915625657359740790706976523993816078902179822223134337848280307619263605632 | 2025-04-16T19:05:49 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.427329 | [
[
-1.72223291,
4.46794998,
-0.0709969
],
[
10.49607091,
4.60124257,
-0.92382261
],
[
-2.25919311,
-4.99204533,
4.99976639
],
[
3.44930101,
0.75586815,
3.09405549
],
[
-2.8788353,
3.40815818,
-1.173338
],
[
0.0570125,
-0.16374391... | [] | null | null | null | null | null | null | 11.497495 | 5.274446 | null | CO_8963157915105172192650386 | 8963157915105172192650386098092836680165953294997047340016517141132453589295886059431947870369228576524579685497788217494093269414292397854754520463033730 | 9495748205748540972652524114303911841980946816276287651344716931664874158832539185397918205738486835146891764994166715189768834643488986823935647061937309 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.78951247,
-0.30477794,
0.20346125
],
[
-1.38392353,
-0.71619446,
-0.00625664
],
[
-0.20433884,
-0.01552481,
0.01806808
],
[
-3.50284009,
0.88912835,
0.05741953
],
[
0.33784786,
1.29042803,
0.0680676
],
[
-1.21352446,
-1.772... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6875",
"xxMD-CASSCF_malonaldehyde_val_state1_6875",
"xxMD-CASSCF_malonaldehyde_val_state0_6875",
"xxMD-DFT_malonaldehyde_val_6873"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000638803258946175380406 | 10006388032589461753804062010306679001824949432509522508901357848185107444278542138478802130664665616217734945327970841451834022582342099519514909528384806 | 2025-04-16T15:43:54 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,056.772415 | [
[
-1.20936251,
-0.59514748,
-1.0152519
],
[
-0.69913373,
0.5285898,
0.63119306
],
[
-1.69540648,
-1.08187621,
0.44027266
],
[
1.37340577,
-0.67542758,
-1.37022291
],
[
0.68961838,
-0.51252741,
0.31623999
],
[
0.12438237,
0.65328... | [] | null | null | null | null | null | null | 4.581062 | 1.82005 | null | CO_1312054671968449222596504 | 13120546719684492225965040358676121340871739813218177507425642373183568217874671965122090842270620541870069803342407318410285494381298608385720030315921916 | 10406196707213689098912290763832257925173487322928825618172172626894097700079520037685779911320979189964367582469143328185019060801794996989612991298075754 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47463745,
-1.15590324,
0.27280153
],
[
-1.27042743,
-0.58812952,
0.18178952
],
[
-1.13568145,
0.70904903,
0.86160729
],
[
-2.37202449,
1.07606268,
1.49692258
],
[
-3.75192082,
0.01286156,
0.96140677
],
[
-2.79645916,
-2.022... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_571",
"xxMD-CASSCF_dithiophene_val_state0_571",
"xxMD-CASSCF_dithiophene_val_state2_571",
"xxMD-DFT_dithiophene_val_571"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000672050860439863437734 | 10006720508604398634377348684882079344176557980167946754927355360046504664052762778245273374936246964556338476096154945484661405876475531132827550980297641 | 2025-04-16T21:27:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,603.095664 | [
[
1.22327454,
1.34576536,
-1.10185241
],
[
1.20781634,
1.08835018,
0.00528182
],
[
0.82593127,
1.21606,
-2.16205957
],
[
-3.90811949,
-2.98012488,
-2.53207512
],
[
0.01270784,
-1.31166659,
3.11183055
],
[
-0.1404993,
0.76801507,... | [] | null | null | null | null | null | null | 5.528648 | 1.780391 | null | CO_3521028919645891465966316 | 3521028919645891465966316071571441828179189065461249031543804082410196150346007967132551899775440047772854913792855354045305189343124293702368494151677912 | 6521940204938773674482649714991563846361352466608900447206190750476557256901445071871278773097325988366608837819460296679014437991093573596286006364352881 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.22680882,
0.58340781,
-3.20957565
],
[
0.26405395,
0.92943683,
-1.86589631
],
[
0.97852523,
2.06097889,
-1.25609778
],
[
1.64735553,
3.14953169,
-2.10230537
],
[
1.41061212,
2.8826387,
-3.70097198
],
[
0.91784427,
1.57655644... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_5965",
"xxMD-CASSCF_stilbene_val_state1_5965",
"xxMD-CASSCF_stilbene_val_state0_5965",
"xxMD-DFT_stilbene_val_5961"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000603191007229382469199 | 10006031910072293824691992890112493936140553506463243464734388974933581274317632111991815791714571622995919320619407406057415415346531920804330174360781849 | 2025-04-16T18:57:08 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.923419 | [
[
1.75341451,
4.63402638,
2.96181207
],
[
2.25529969,
0.795758,
1.74602828
],
[
-1.31417974,
-0.34017038,
-2.21638563
],
[
0.39167635,
-3.11875224,
-2.13986859
],
[
1.06603098,
-1.19313475,
3.07719358
],
[
-0.27086223,
0.4981414... | [] | null | null | null | null | null | null | 5.772434 | 2.769684 | null | CO_6708862901565197515563995 | 6708862901565197515563995515112587975305126618548492440556358088350144555464505986856159280414919050817687600522074645157760408475387114833694661637710843 | 13068142517586550878490165669308332424171251468018330665832377632855244951385378041657736634594793173318189095194628821793891684289645742500327624089724866 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.79342787,
-0.37211029,
-0.24025194
],
[
-1.45276509,
-0.81297392,
-0.14304269
],
[
-0.32146795,
0.12494138,
0.53741465
],
[
-3.09919478,
0.83159947,
0.45459854
],
[
-0.05740251,
1.35386849,
-0.17329252
],
[
-1.22064364,
-1.... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_2299",
"xxMD-CASSCF_malonaldehyde_val_state1_2299",
"xxMD-CASSCF_malonaldehyde_val_state0_2299",
"xxMD-DFT_malonaldehyde_val_2299"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000673718037260391053457 | 10006737180372603910534573847031530571783742239917753791587650152722970550365818454767291380766438574797860875826679051444605818800456125630237191231220201 | 2025-04-16T21:51:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,599.755437 | [
[
2.19214995,
1.72736592,
1.26732528
],
[
-0.75632424,
0.0806362,
1.62088364
],
[
0.40601475,
1.22967942,
0.25717331
],
[
1.99494168,
1.16335868,
1.38838593
],
[
-0.93229695,
-1.2806395,
-0.96623658
],
[
-0.11639099,
0.3617703,
... | [] | null | null | null | null | null | null | 5.087533 | 2.032119 | null | CO_4177397433160915821345919 | 417739743316091582134591927903155857786031240330450674981004607909571477260864753235914999872176643994231860981360780898586980426508095879533111573212531 | 2767209711379663113705078199108745094958297972799770124545297671275580609363018276122926003139629700626432717895197553834570487422194940371180386899479319 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16108549,
0.51540364,
-3.10229021
],
[
0.26451267,
0.6448149,
-1.81092858
],
[
0.98454628,
1.84142737,
-1.40288507
],
[
1.01006739,
2.8960025,
-2.4439002
],
[
0.78719908,
2.65401661,
-3.74931777
],
[
0.24437813,
1.38936642,... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_3007",
"xxMD-CASSCF_stilbene_val_state1_3007",
"xxMD-CASSCF_stilbene_val_state0_3007",
"xxMD-DFT_stilbene_val_3006"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000663933231853607013001 | 10006639332318536070130013704727845361925727958523701107161472437366509202099189819285502675481148275049684407311387254529003332500778299352471324972816135 | 2025-04-16T17:11:48 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.30072 | [
[
-1.80347692,
-1.5771737,
1.25046582
],
[
1.21404116,
1.67220194,
-0.16945861
],
[
-0.21002879,
-1.21787413,
0.29720294
],
[
0.09382095,
0.26224133,
-0.30139451
],
[
-0.69910792,
1.14074639,
0.82322582
],
[
-0.21615344,
-0.8704... | [] | null | null | null | null | null | null | 2.70253 | 1.321622 | null | CO_1217638877730980868763860 | 1217638877730980868763860125697603736320071651558803483953973161630966108793988689259958216317441125543276792418127862571270519103539938919026513410228911 | 11116411244967022594349220409560899362172934580376041822852890892729749375803462476158222945755532089327534374944182362472170060312209472919166115777825650 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.68928845,
-0.27167685,
0.31546066
],
[
-1.41872872,
-0.88963624,
0.10400232
],
[
-0.27423912,
0.07798594,
-0.07243209
],
[
-3.04448715,
0.85697861,
-0.25568195
],
[
-0.19412429,
1.31019239,
0.37381353
],
[
-1.24805985,
-1.6... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1580",
"xxMD-CASSCF_malonaldehyde_val_state1_1580",
"xxMD-CASSCF_malonaldehyde_val_state0_1580",
"xxMD-DFT_malonaldehyde_val_1580"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000617429287463747038999 | 1000617429287463747038999882294578681216835692676448189027279713998034866861196268913722543799973019992837894867071623354530191826958903656210262908282558 | 2025-04-16T20:27:55 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.173519 | [
[
-0.52057769,
0.02802782,
-0.61629748
],
[
-0.11120611,
1.23681318,
-0.51127826
],
[
-1.90432173,
0.80530364,
1.37775908
],
[
1.37336312,
-3.86632866,
-2.62921879
],
[
0.46345514,
0.78912899,
0.68607599
],
[
0.08469833,
-0.3396... | [] | null | null | null | null | null | null | 4.873132 | 1.805903 | null | CO_3678644183337253853015641 | 3678644183337253853015641309801887063224324134072690484181729223589976988661142964966839981318079394223217719574653229944227604994303159914078427059657567 | 3777860523504610350683208540356388660066172927614367813044787773280535612476774385722483445790398054687250210987735224256521484358268921355432608584473087 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.51550226,
-1.24157444,
0.87200101
],
[
-1.27034585,
-0.80112211,
0.71259506
],
[
-1.08341177,
0.64964859,
0.58585512
],
[
-2.47218654,
1.39217121,
0.8454388
],
[
-3.8042535,
0.05052534,
0.60982019
],
[
-2.89348647,
-2.22330... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_4446",
"xxMD-CASSCF_dithiophene_val_state0_4446",
"xxMD-CASSCF_dithiophene_val_state2_4446",
"xxMD-DFT_dithiophene_val_4446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000782474178183291652567 | 10007824741781832916525677906422329056423857184542183961663608149214057925445640147099718167351747302397458422310877598790895256898070525642619092376731414 | 2025-04-16T17:45:43 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,603.482251 | [
[
0.6925758,
0.53333034,
-3.58514194
],
[
-0.90862823,
-1.38723372,
0.80443551
],
[
0.50395639,
0.69958683,
2.9237196
],
[
-0.43690121,
-1.12810587,
-0.7028994
],
[
1.70538504,
1.61123128,
0.4193558
],
[
-1.71621943,
-1.56518952... | [] | null | null | null | null | null | null | 3.690169 | 1.457705 | null | CO_6900553033460010550323358 | 6900553033460010550323358230137122372367486424770005704406138937191348872822959788700977450806964382331678852964176995370056973369402336309164388924921725 | 5955681974807880642870752773634798602562950740959511783456587443712546738804848576347665646346057471244232603068720741032522174509850907952987151693987266 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.22685383,
0.51604359,
-2.91197815
],
[
0.16563667,
0.79539925,
-1.71233876
],
[
0.99720296,
1.88613214,
-1.52477564
],
[
1.33926532,
2.83855133,
-2.50333925
],
[
1.00860394,
2.47360666,
-3.83937539
],
[
0.37092642,
1.353553... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_5395",
"xxMD-CASSCF_stilbene_val_state1_5395",
"xxMD-CASSCF_stilbene_val_state0_5395",
"xxMD-DFT_stilbene_val_5391"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000705204725749595061085 | 10007052047257495950610850250108008254945607903112798579581683863491325417110949133306314349769047358310601501875327456952090355486098060146132959057040895 | 2025-04-16T21:43:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,054.614634 | [
[
0.05311143,
1.30465673,
0.28654561
],
[
-0.95922188,
1.18389368,
1.06366234
],
[
-2.17131557,
-0.49599341,
-0.32494955
],
[
0.37259611,
0.27119971,
0.51714583
],
[
-0.50743018,
-0.31999108,
-0.11602757
],
[
-0.23666289,
-1.038... | [] | null | null | null | null | null | null | 2.636705 | 1.385981 | null | CO_7003401731573061018386308 | 7003401731573061018386308018428077221475182081168385542404211512876274853408724384759751028356842577455269988247866289653490927197911934257187612077325058 | 12637082975123097734402485319835146382643937534651507153851496784243550342851484499368794075307895920520956317098079041085345001120415114496748616965647882 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47951263,
-1.2064902,
0.3863574
],
[
-1.25380172,
-0.65916427,
0.3273587
],
[
-1.10533414,
0.72971267,
0.84431062
],
[
-2.45673654,
1.28945533,
1.17808867
],
[
-3.70305781,
0.02971011,
0.97024553
],
[
-2.78740438,
-2.180508... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_63",
"xxMD-CASSCF_dithiophene_val_state0_63",
"xxMD-CASSCF_dithiophene_val_state2_63",
"xxMD-DFT_dithiophene_val_63"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000738376670927911290506 | 10007383766709279112905068553969349486758453988923052539147497448651786177324934778233989763470684831414322538107185846791183589875332752573688820231749323 | 2025-04-16T16:33:20 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.90175 | [
[
-1.46541406,
-0.72530685,
-0.27318123
],
[
2.33358154,
1.13346199,
0.25813097
],
[
-1.00563671,
-0.22907951,
0.53433634
],
[
0.82324949,
-0.25189177,
-0.62921236
],
[
0.11862696,
-0.46623498,
-0.06690265
],
[
-0.24721606,
-0.5... | [] | null | null | null | null | null | null | 3.493815 | 1.235583 | null | CO_6445998855818913532645591 | 6445998855818913532645591362671518057740695732890895591798722583642478171024422852874428960801701595995871428159544259473759241259422503163380653315902513 | 4427633699097180790477258471698590622620499890935618755732223220948416230742113951647272220792856953235814881644785612127269399317834853247570391501393892 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.54335194,
-1.15081475,
0.40424094
],
[
-1.31842759,
-0.74577969,
0.15559723
],
[
-1.10943685,
0.64998737,
0.6109695
],
[
-2.36351862,
1.21304156,
1.19293147
],
[
-3.73756164,
0.10667195,
1.01783457
],
[
-2.9391087,
-2.07404... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_401",
"xxMD-CASSCF_dithiophene_val_state0_401",
"xxMD-CASSCF_dithiophene_val_state2_401",
"xxMD-DFT_dithiophene_val_401"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000737525114032382568073 | 10007375251140323825680734289079849585548912805004848919942092357676360543400555249724885878048014762355079642254220751075408298856495752225051475091590097 | 2025-04-17T18:48:22 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,228.231165 | [
[
-1.5742159,
0.66188449,
-1.95872041
],
[
3.75877022,
1.42129069,
0.07572874
],
[
-0.8467693,
-0.31789634,
1.25971004
],
[
-0.00242583,
-1.75657949,
0.1382524
],
[
-1.42988524,
-0.45967446,
0.42845511
],
[
0.19740002,
-0.315800... | [] | null | null | null | null | null | null | 4.019223 | 1.610711 | null | CO_5515719889645045493175211 | 5515719889645045493175211631361456225288109044502407439555298659704043554395140640476402461597674918732212722340829025855115040891015096468589053181522451 | 2051365041822964567153565847510751006523609806775110588087568267280533728093458488772624935726353361723636909540365570840300352106868679919175589762113091 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.83445742,
-0.48109275,
-0.12421809
],
[
-1.64886301,
-0.30908287,
0.58491195
],
[
-0.65351687,
0.59718468,
0.01843127
],
[
-3.41396422,
0.57275568,
-0.48300486
],
[
0.64657485,
0.89294014,
0.49317585
],
[
-1.35654308,
-1.00... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_270",
"xxMD-CASSCF_malonaldehyde_val_state1_270",
"xxMD-CASSCF_malonaldehyde_val_state0_270",
"xxMD-DFT_malonaldehyde_val_270"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000769294618242348708130 | 10007692946182423487081301379017158988523235083773256248902623577129552292339138337874854810503149440749519630294857487086658241692937610913557294589034141 | 2025-04-16T17:21:07 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.341803 | [
[
-0.14375212,
2.38624669,
-0.13685639
],
[
1.14318036,
1.00133532,
0.29259599
],
[
-0.98542777,
-1.72064266,
-0.35073705
],
[
-1.44664719,
1.45598104,
0.11708673
],
[
2.07790947,
-0.38934443,
-0.11593455
],
[
-0.96558671,
-2.60... | [] | null | null | null | null | null | null | 3.634343 | 1.620913 | null | CO_4992839611744127653795341 | 4992839611744127653795341298068388602942821320353731333894517947072780571386870699881764196562153029401626258982981482070612542809750286321459094668903141 | 10479572703279930549073356912658427918222939355367830452227022706027462231769632938078891690040253052624391644180770239226064007331960804750095357348547467 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.52735587,
-1.29263781,
0.63324576
],
[
-1.25061136,
-0.88861187,
0.46450483
],
[
-1.055587,
0.60871811,
0.63670423
],
[
-2.39527296,
1.23874743,
0.8265746
],
[
-3.92012855,
0.08193098,
0.81186794
],
[
-2.79266586,
-2.226581... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state2_5820",
"xxMD-CASSCF_dithiophene_val_state1_5820",
"xxMD-CASSCF_dithiophene_val_state0_5820",
"xxMD-DFT_dithiophene_val_5820"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000741770608098013084444 | 10007417706080980130844446362887192100459594821062685806681594177658399064702455909415638282608189783872775472111240389753909761817668985779621022692366399 | 2025-04-16T17:52:40 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.230228 | [
[
-0.07064611,
-1.32392279,
-0.61052791
],
[
-3.03908506,
1.94883969,
-0.70161235
],
[
2.72752566,
-1.03764252,
1.16466777
],
[
-0.72536303,
0.5321144,
-0.1645879
],
[
-0.90933544,
-0.44560311,
-0.10195328
],
[
0.11703226,
0.630... | [] | null | null | null | null | null | null | 3.677808 | 1.887457 | null | CO_1199272575996569667266827 | 11992725759965696672668273318442236646546804558652512306155633090035755345831218188549265692590720253430419202083221968075972900457571447325507145275516339 | 9789788670541466482375961240027451753930033942412970745911662317815563735693536633777963727035097597934850690242782342812948534310592669819486961933058420 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.46182969,
-1.29427501,
0.72998526
],
[
-1.23501595,
-0.69521485,
0.82875356
],
[
-1.36200819,
0.75606867,
0.66805023
],
[
-2.67033068,
1.19849563,
0.41076714
],
[
-3.80384486,
-0.13192151,
0.4157002
],
[
-2.65803233,
-2.352... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3942",
"xxMD-CASSCF_dithiophene_val_state0_3942",
"xxMD-CASSCF_dithiophene_val_state2_3942",
"xxMD-DFT_dithiophene_val_3942"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000713288638690308158364 | 10007132886386903081583647682128983463971712246857676636661727556832147915245913707834852745064320540280083376871434858707479283231479374150849398137609675 | 2025-04-16T18:41:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,601.714991 | [
[
-0.30933884,
2.40451125,
-0.75429054
],
[
1.24745463,
-0.45642524,
1.6210518
],
[
-0.60840715,
-1.23384822,
0.97805638
],
[
-0.27021932,
2.81136708,
-2.87185639
],
[
-1.58619529,
-2.38575474,
0.41632019
],
[
2.22164955,
0.3179... | [] | null | null | null | null | null | null | 4.027948 | 1.963683 | null | CO_1050863648209523157499816 | 10508636482095231574998166645528189684630933351499081234472649896472045261416995106998829477657713598617424233280150890484367234352168807488197313764128132 | 11925447475399779234129212625157126721458118269535409006170209934014031090880507755784596412917056709364866072956966728753658918328468197410024222721783042 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.35296033,
0.32071083,
-3.03642643
],
[
0.32329911,
0.49356015,
-1.90139763
],
[
1.05657321,
1.71812593,
-1.65452234
],
[
0.93891758,
2.70600064,
-2.53041875
],
[
0.28555708,
2.60396812,
-3.77451441
],
[
-0.5081806,
1.419736... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_336",
"xxMD-CASSCF_stilbene_val_state1_336",
"xxMD-CASSCF_stilbene_val_state0_336",
"xxMD-DFT_stilbene_val_336"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000769334937522752313405 | 10007693349375227523134059566817303328749884802942106981457799499846378007810136421797352036949834305988866470957678053453373997142095888853285744609888169 | 2025-04-16T21:23:51 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.065852 | [
[
1.5341332,
2.29469064,
1.15975004
],
[
-3.28325301,
0.94700971,
-0.41197407
],
[
3.60792079,
-2.31162717,
-0.73995043
],
[
-2.08191088,
2.13395139,
0.11745471
],
[
-1.12462518,
-1.07049942,
-0.20653833
],
[
-0.49499169,
-1.612... | [] | null | null | null | null | null | null | 4.348361 | 1.920909 | null | CO_1046383904627073605147840 | 10463839046270736051478404528071098136545541048035755498751495750791290626605249462578096821868213785291539143615213694534965362981633307394229957078433073 | 8409922621010293951571199333419719468726804730652805920879041581638652945141853199183793985676610157267209495300499965632427231780730887155254135794605058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.59689835,
-1.26630595,
0.27695828
],
[
-1.2156649,
-0.84187108,
0.46602596
],
[
-1.21391359,
0.6670559,
0.69508565
],
[
-2.44209497,
1.22344281,
1.08247824
],
[
-3.71359612,
0.05463634,
0.90185514
],
[
-3.02397055,
-2.15598... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_1336",
"xxMD-CASSCF_dithiophene_val_state0_1336",
"xxMD-CASSCF_dithiophene_val_state2_1336",
"xxMD-DFT_dithiophene_val_1336"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4901118079139342662215631 | 4901118079139342662215631841969255518485433021104908914724683779646007443105182079607206044828351760226358185944165352193615371538549480941939297807793052 | 2025-04-16T18:28:12 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.222665 | [
[
1.65326914,
2.35472082,
-0.69026506
],
[
0.53596898,
2.04227098,
-1.58841131
],
[
-1.40775675,
-1.79151886,
-0.83485446
],
[
0.18723205,
-1.62477419,
0.36635094
],
[
0.82477438,
0.78401169,
0.1609486
],
[
0.41047527,
-1.532964... | [] | null | null | null | null | null | null | 2.958796 | 1.817809 | null | CO_1024839222299215562704540 | 10248392222992155627045408172705034062389317666089263257075805505720185492302514444985952985225138744867403071925658134456414912342610410862169527902888853 | 7937246220808420464881643650007521930529514714788280254454171529874907032873498632472989663744526065731661702921781839438434014146405188653176589937267455 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.77784507,
-0.29640257,
0.22981997
],
[
-1.40496615,
-0.78365968,
0.11465471
],
[
-0.18060688,
0.11312478,
-0.26343038
],
[
-3.15970157,
0.84196432,
-0.19404972
],
[
-0.23289777,
1.23533074,
0.43843864
],
[
-1.24151859,
-1.6... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4742",
"xxMD-CASSCF_malonaldehyde_val_state1_4742",
"xxMD-CASSCF_malonaldehyde_val_state0_4742",
"xxMD-DFT_malonaldehyde_val_4742"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4901566448840262972680745 | 4901566448840262972680745067880872669130235376604909818029405890507353638162459923423802694203305539545615473014978308069396697307489653873388550425856722 | 2025-04-16T15:44:05 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,057.624513 | [
[
2.10493088,
-1.79398528,
-0.48224699
],
[
-0.57411062,
0.82207793,
-0.73007432
],
[
-1.18657711,
-1.90860538,
0.42867248
],
[
1.19939787,
-0.37478452,
-0.49354068
],
[
-1.00293284,
1.57376501,
0.63040535
],
[
-0.07657531,
0.14... | [] | null | null | null | null | null | null | 5.954366 | 1.580999 | null | CO_1256335133454351375455584 | 12563351334543513754555849984978516887353259067281008863318308404046972796579130367360498105955351068093823394597520567333468013777387397109820515641253045 | 12943789726105702977920871765407028390939642520471539200377922251352507624339303071518960480946606165777437096676778980636854653855035315199784455867580154 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.54352975,
-1.05967525,
0.23559775
],
[
-1.2221326,
-0.67512162,
0.37498634
],
[
-1.13408963,
0.78309896,
0.80844474
],
[
-2.40708,
1.19913923,
1.23170066
],
[
-3.67727715,
-0.09004949,
1.00261223
],
[
-2.8176273,
-2.0155437... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3100",
"xxMD-CASSCF_dithiophene_val_state0_3100",
"xxMD-CASSCF_dithiophene_val_state2_3100",
"xxMD-DFT_dithiophene_val_3100"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4910364323795679179098630 | 4910364323795679179098630988722066204354423242728819080475918622539638813396473807097562336473175951660262978175328604782964792982684674661836538876742614 | 2025-04-17T17:56:16 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.610008 | [
[
-3.9931807,
0.70828314,
2.20117794
],
[
0.3247386,
-0.18328153,
-1.47268667
],
[
1.09863872,
0.31439738,
1.10729472
],
[
1.61082828,
-2.58407731,
-2.18374219
],
[
1.24714725,
-1.86179551,
-0.66318859
],
[
0.52045208,
0.6580919... | [] | null | null | null | null | null | null | 4.614363 | 2.140454 | null | CO_8425070698534563233867619 | 8425070698534563233867619921543030815999364348371440535864806767224713091009238298937804330263119626823280247983217936724320325983896403676115528461681038 | 6406484819660318377609225893557997864596714317451558910305276633489199566423703234413347586671695018266663308593844476070723558579378638185919242900306543 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.76890458,
-0.37834383,
-0.07946911
],
[
-1.39730761,
-0.54652881,
-0.13055563
],
[
-0.58734345,
0.46423014,
0.36000903
],
[
-3.39897247,
0.58120722,
0.68987438
],
[
0.34288437,
1.13979603,
-0.37128477
],
[
-1.23498416,
-1.1... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4351",
"xxMD-CASSCF_malonaldehyde_val_state1_4351",
"xxMD-CASSCF_malonaldehyde_val_state0_4351",
"xxMD-DFT_malonaldehyde_val_4351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4910367222080354116702517 | 4910367222080354116702517845170981099552415376462676714344411984854521112368967584614238155021756958600685259297505091362554390814164173370194927207497089 | 2025-04-16T18:49:22 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.272146 | [
[
1.2154151,
1.76428006,
-0.07891883
],
[
0.7069044,
1.97002681,
-1.55353716
],
[
-1.18632867,
-1.53617746,
-1.06421958
],
[
0.136804,
-1.50509144,
0.36695633
],
[
-0.31815693,
0.57628472,
-0.15519872
],
[
0.37453455,
-1.4723569... | [] | null | null | null | null | null | null | 2.606568 | 1.654028 | null | CO_3993818812896748860747338 | 3993818812896748860747338828864869340679684954742648445261667390902551507437233747932214463839559428982778357004680350115183615020508859019503125105540222 | 3864039538186400346002777882076218501217623305144675943356577277260853310501497677832796047340457851799794738710996348348020011780484928504622316401330170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.77304923,
-0.29062626,
0.22906961
],
[
-1.41005188,
-0.78073019,
0.11671377
],
[
-0.18604054,
0.10867218,
-0.26205166
],
[
-3.1583095,
0.83817283,
-0.19585323
],
[
-0.2275002,
1.23754688,
0.44098114
],
[
-1.23921565,
-1.627... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4744",
"xxMD-CASSCF_malonaldehyde_val_state1_4744",
"xxMD-CASSCF_malonaldehyde_val_state0_4744",
"xxMD-DFT_malonaldehyde_val_4744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902168785321313459733452 | 4902168785321313459733452211835056912283290925784964622456985480260688618537727052164306057262020421220314748366091779146384734443947225434120095548741276 | 2025-04-16T18:22:38 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,221.116307 | [
[
-0.86443232,
3.87345147,
-3.47987912
],
[
3.79195617,
-4.47852992,
4.30726945
],
[
-0.18788613,
-0.60635993,
-1.06389579
],
[
-2.26623267,
0.42148048,
0.10016445
],
[
1.25408526,
0.67845322,
-2.69811755
],
[
1.11566856,
0.6059... | [] | null | null | null | null | null | null | 7.279336 | 2.951971 | null | CO_1807654148762663175377047 | 1807654148762663175377047131255220362137754265652394924677215954758524975565509685985357624428639623983357120068646956757344589867901679416170027847566891 | 11336791371614962479344222228777978277314962913924160602842062636049932725878591412020232378070895573275766873915212206077490787776007017724651173821788790 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47721231,
0.31804799,
-0.08369251
],
[
-1.53114699,
-0.36965325,
0.39783232
],
[
-0.09657732,
-0.07140926,
0.16958197
],
[
-3.67735521,
0.1466685,
0.36347858
],
[
0.06875737,
1.19877822,
-0.27227296
],
[
-1.96398675,
-1.033... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6256",
"xxMD-CASSCF_malonaldehyde_val_state1_6256",
"xxMD-CASSCF_malonaldehyde_val_state0_6256",
"xxMD-DFT_malonaldehyde_val_6254"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902177475278359455505284 | 4902177475278359455505284579030695672654218950894935503223162761444065237386925507526074247185958435414408549889299612727833890647984091430543981041440615 | 2025-04-16T16:32:07 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.195941 | [
[
1.76415559,
2.90579374,
1.09709562
],
[
-0.14691185,
3.56490812,
1.35110485
],
[
-0.46610954,
-1.15396841,
-1.25257641
],
[
0.07218433,
-3.45378546,
-0.29739034
],
[
-0.24528737,
-0.94909809,
0.99020488
],
[
0.3943168,
-2.1092... | [] | null | null | null | null | null | null | 3.815185 | 2.110815 | null | CO_6018773125047455182196488 | 6018773125047455182196488089332714529792276027591411660083242553517205128934747755871672115239406859755703709807176765005190055628220985990898492141737054 | 9595076988389216942661364116234823177541252763051014329119921700513598249189971804386841269993136651463597832444772977979920110212774047962589657410835193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.80968211,
-0.38072645,
0.08877986
],
[
-1.33264283,
-0.82821971,
-0.30779681
],
[
-0.32063862,
0.0220217,
0.38058597
],
[
-3.06537746,
0.93597021,
0.14145539
],
[
-0.16586338,
1.343782,
0.03153362
],
[
-1.24688026,
-1.79731... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5080",
"xxMD-CASSCF_malonaldehyde_val_state1_5080",
"xxMD-CASSCF_malonaldehyde_val_state0_5080",
"xxMD-DFT_malonaldehyde_val_5080"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902631265707811004862155 | 4902631265707811004862155312803707063713989365076143848216548353473304846674533831151967675456523938446756022824127123635691570605296093745123714475551201 | 2025-04-16T19:00:55 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.456853 | [
[
0.90008003,
2.64198084,
-0.40635242
],
[
-0.27243658,
-2.85625855,
0.38240292
],
[
0.77355873,
4.42349927,
-0.42990373
],
[
1.32628212,
-1.66116632,
0.74623853
],
[
0.58556273,
-0.63193002,
0.0357814
],
[
-0.3464823,
-1.068167... | [] | null | null | null | null | null | null | 5.153608 | 2.283167 | null | CO_7902401481284098038379182 | 7902401481284098038379182339121809198781916408313772134710636622843357825169946158936353569578628216999822284052045515768090055250305407293647490789232105 | 3050591372786931953442223412194118522351300990776640769863738670455351936980613105197590704725645405540544171682053749403417848349405557800838411919832835 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4701084,
-1.47179502,
0.68858837
],
[
-1.24824193,
-0.75769243,
0.77335383
],
[
-1.38584166,
0.59795093,
0.83303242
],
[
-2.66334109,
1.21830193,
0.36451177
],
[
-3.87502834,
-0.16097167,
0.31139745
],
[
-2.64411533,
-2.477... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3974",
"xxMD-CASSCF_dithiophene_val_state0_3974",
"xxMD-CASSCF_dithiophene_val_state2_3974",
"xxMD-DFT_dithiophene_val_3974"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902889546379849419094217 | 4902889546379849419094217064428972507824914290886051270799508007530363898605458846548924988118730690044448026236921104223269441253899516757456685734009983 | 2025-04-16T21:52:07 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,227.328903 | [
[
-0.43285315,
2.6781491,
-1.94419288
],
[
1.43256925,
1.17611254,
0.38209876
],
[
-3.0035398,
-0.02585472,
-0.25610118
],
[
-0.14127093,
-2.73162519,
2.01182434
],
[
-0.4930291,
-1.33574862,
-0.11796125
],
[
0.5243317,
-0.20362... | [] | null | null | null | null | null | null | 3.395463 | 1.872612 | null | CO_1043993697979107689692598 | 10439936979791076896925985658308081944966871825968002360590464436033286638470266210039438056595397157363015433524196899511023270452025950626996128940253003 | 4848576156882782422150668085060183873261159734099197611114206517982180658573743082343504279500208365511892415151867281647386270581555631729215716519162681 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.79219814,
-0.31666888,
0.37907341
],
[
-1.42230583,
-0.82528556,
-0.00730582
],
[
-0.15143074,
0.01285957,
-0.06991686
],
[
-3.00730782,
0.84842742,
-0.24966118
],
[
-0.22338,
1.36810504,
0.38593851
],
[
-1.53004071,
-1.821... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1545",
"xxMD-CASSCF_malonaldehyde_val_state1_1545",
"xxMD-CASSCF_malonaldehyde_val_state0_1545",
"xxMD-DFT_malonaldehyde_val_1545"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902704378578272133826405 | 4902704378578272133826405619802680751621517202769033144062163824733901482519679419864956584886806825912564096785348867014229722470015385906081382351086277 | 2025-04-16T20:22:27 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,057.181239 | [
[
0.2740847,
0.7276128,
-0.55725812
],
[
-1.37242113,
0.50126262,
0.86501483
],
[
-0.17851128,
1.50760292,
0.10317919
],
[
-0.25423043,
-0.92762502,
-0.5642324
],
[
0.34047106,
-0.20138481,
0.10408865
],
[
-0.39344342,
-0.398686... | [] | null | null | null | null | null | null | 3.71659 | 1.259755 | null | CO_5015775882394608780395156 | 5015775882394608780395156432205261900841701110717948525975891831638784389862761989229966355237755294595173510333958275796781229764000646064186911569149953 | 12379064756888267714434510074396940071482499448797180083142525286639479822414719208703429278600091732449152801509199549802846963579173453817299617486156882 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4197932,
-1.31378427,
0.59830636
],
[
-1.19581472,
-0.74752383,
0.39191217
],
[
-1.18796206,
0.6740656,
0.7266781
],
[
-2.46069674,
1.33076271,
0.90649316
],
[
-3.74035292,
-0.03349657,
0.85776994
],
[
-2.62993053,
-2.30379... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_872",
"xxMD-CASSCF_dithiophene_val_state0_872",
"xxMD-CASSCF_dithiophene_val_state2_872",
"xxMD-DFT_dithiophene_val_872"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902457733798513928274066 | 4902457733798513928274066429691021505057618497539970379114824965559401968085042646861774439027838558430869121245737799025634259643299229135318977414870664 | 2025-04-16T16:09:45 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.28579 | [
[
1.05771427,
2.09872945,
2.40732259
],
[
0.53161674,
-0.00471337,
-0.15083285
],
[
0.01177,
-2.74070648,
0.00639853
],
[
0.11575603,
-2.59925329,
-1.64055144
],
[
-0.19042155,
0.42293901,
0.08276853
],
[
-0.63077504,
2.04949453... | [] | null | null | null | null | null | null | 3.364317 | 1.654658 | null | CO_5218048599764937693354284 | 5218048599764937693354284543067723433653955780982535774620012278577214945456359887560217162191896533578711504228637232390502218307921910683964451775125328 | 5083270182139595209254265516840413549263190344011768362760925922152773125124082724039764687974389413259695622511052941018643291483139652484951775651294701 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.80912704,
-0.34424482,
-0.16995501
],
[
-1.33689657,
-0.84513693,
-0.15111019
],
[
-0.37570412,
0.09929292,
0.40470187
],
[
-3.01597045,
0.88922136,
0.31299357
],
[
-0.17005822,
1.30730328,
-0.10431336
],
[
-1.060277,
-2.04... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1165",
"xxMD-CASSCF_malonaldehyde_val_state1_1165",
"xxMD-CASSCF_malonaldehyde_val_state0_1165",
"xxMD-DFT_malonaldehyde_val_1165"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904043159739999499694829 | 4904043159739999499694829613454701425048581272788382896890302444822356751614379795770425551241823691850565769336772286414118924041892661739859816537865865 | 2025-04-16T19:00:55 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,474.690536 | [
[
-1.2342043,
0.58859398,
1.63817545
],
[
3.1289067,
-0.85541985,
-0.08785793
],
[
-0.43333989,
-0.30340478,
-1.69700925
],
[
1.5858855,
-0.54480277,
-0.29578721
],
[
-1.40118554,
0.25390536,
0.11014849
],
[
1.32762192,
-0.26675... | [] | null | null | null | null | null | null | 4.262114 | 1.69467 | null | CO_5695963616686093604589745 | 5695963616686093604589745147619805635312036720318085900227153500822819047520235085598001955127289056233705063104551677465461643348276230631327477062074177 | 1292078901040173767538850054308142017977274513153917361630668771685921954322630215458061901394998454161860803072719493206042984358056965513086275287934213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.06324567,
3.06407354,
-2.1152665
],
[
-3.99918441,
2.53649987,
-2.67966552
],
[
-2.75587807,
2.36643266,
-1.906788
],
[
-2.76056626,
2.78343222,
-0.61580621
],
[
-3.79510867,
3.48274207,
-0.14438521
],
[
-5.01078577,
3.5684... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_1446",
"xxMD-CASSCF_azobenzene_val_state1_1446",
"xxMD-CASSCF_azobenzene_val_state0_1446",
"xxMD-DFT_azobenzene_val_1446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904713180031316377767463 | 4904713180031316377767463235252414985300093514192624892163799912015251824099421884609733837343217254964212254018297811945670394221397581209634303285647930 | 2025-04-16T21:44:51 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,601.636984 | [
[
2.41858965,
2.22754981,
1.75820479
],
[
-0.91080864,
0.28610926,
-0.26045432
],
[
-0.77463421,
0.0662259,
0.25207339
],
[
-0.47532462,
-1.57507795,
-0.51989439
],
[
0.72600677,
1.14918988,
3.73823852
],
[
0.3750302,
0.66147806... | [] | null | null | null | null | null | null | 3.977707 | 1.638879 | null | CO_1267675207252755306496827 | 12676752072527553064968276080085794513436150890214940431858915204504802059320568421910869192243495291405805912755936171487830756148534698798433094998924949 | 10587501852443109703525108106068927760844433283657647635357202255583077327879636584157452576115117661051407484764758167446517570307926496079480623347799415 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.31416805,
0.39456804,
-2.97811693
],
[
0.35407512,
0.66339476,
-1.76892425
],
[
1.14543298,
1.89142616,
-1.53535015
],
[
1.37796862,
2.82689259,
-2.6387686
],
[
0.83947859,
2.46198381,
-3.99956865
],
[
-0.01642724,
1.354794... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_5026",
"xxMD-CASSCF_stilbene_val_state1_5026",
"xxMD-CASSCF_stilbene_val_state0_5026",
"xxMD-DFT_stilbene_val_5025"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904815196845190359490206 | 4904815196845190359490206295257053218523041656671887995890966643500457248740458058363330320131568000113675646240362042973799044553096745089422289739832838 | 2025-04-16T17:11:55 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,602.85982 | [
[
0.13233856,
0.8620264,
-0.78530564
],
[
-1.32646456,
-0.633756,
-1.34517876
],
[
1.51515414,
1.27688321,
-0.90414916
],
[
-0.87846263,
-0.20323861,
0.88501958
],
[
0.82070666,
1.84351232,
0.17125364
],
[
0.11358829,
-0.0923859... | [] | null | null | null | null | null | null | 3.679398 | 1.537666 | null | CO_2340423095013804786467441 | 2340423095013804786467441077017452045270128212541439514194627741057250561606698240790284708789088396628127242071113669149219977448126615998946926364538510 | 7340139031455723665722607206949577260662130743684513878610112624318242100303118094772536005389991915496202154405200773060528008447071522213616960926188949 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16933379,
0.43765022,
-3.01010557
],
[
0.28076285,
0.71142014,
-1.73264722
],
[
1.00333429,
1.85574927,
-1.46591839
],
[
1.35658272,
2.82033463,
-2.54037326
],
[
0.78725512,
2.55050892,
-3.8078922
],
[
0.09193879,
1.4138711... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_4508",
"xxMD-CASSCF_stilbene_val_state1_4508",
"xxMD-CASSCF_stilbene_val_state0_4508",
"xxMD-DFT_stilbene_val_4507"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904972227892654948014525 | 4904972227892654948014525013013923658891414190134666437483596300112655678444002135453483773659374889416995506014153154901610129560766432260363418291908809 | 2025-04-16T20:48:50 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,606.712716 | [
[
-0.55980893,
-0.98385197,
-0.72566673
],
[
1.36455576,
-0.08640959,
-0.40570983
],
[
-1.97721528,
-1.80990405,
-2.34770028
],
[
-0.53678495,
2.34116289,
0.93776875
],
[
-1.17325212,
-1.95826341,
-0.83945759
],
[
0.13138245,
-0... | [] | null | null | null | null | null | null | 3.838479 | 1.706563 | null | CO_1108688467091128997273267 | 11086884670911289972732678592793510746204408752006315534971421172219226477355453337498818272864582164338403147779828177895871163289102141758962941780360544 | 2594034172309068287893791275354653936423335587590988833678687466175794179588141389166963511208578264981557948224500443270604374121834745924800934912141970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.28356269,
0.53616844,
-2.96958122
],
[
0.29280072,
0.73794749,
-1.74313239
],
[
1.16527857,
1.86952299,
-1.49284146
],
[
1.4109275,
2.7104472,
-2.57364456
],
[
0.92958684,
2.4934033,
-3.81210847
],
[
0.07956257,
1.39548325,... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_3664",
"xxMD-CASSCF_stilbene_val_state1_3664",
"xxMD-CASSCF_stilbene_val_state0_3664",
"xxMD-DFT_stilbene_val_3663"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904415989326062056798544 | 4904415989326062056798544363606913529076137016295462628178313442801469275605828782623660570836886004291719291623050800654630141041280822814970777866660308 | 2025-04-16T18:32:29 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,598.868841 | [
[
-0.07578228,
0.17796692,
-0.94362157
],
[
-1.31814291,
-0.51083459,
2.08507553
],
[
1.83205368,
2.34562374,
3.17519945
],
[
1.22989598,
-0.16003964,
0.06270307
],
[
0.12718098,
1.06494769,
-0.33034137
],
[
-1.56304227,
-0.9851... | [] | null | null | null | null | null | null | 6.583481 | 2.03176 | null | CO_2303785540442247563332073 | 2303785540442247563332073162425527568703804706165936547219481375239278155430072037838979178194456169298364195497962526860304738745198574827512073304079373 | 13164507734907074053691998414392761204022687021693293671530232928938934076184525285388204762335860265621817602369860598883792639188485141814694485602450336 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.24959495,
0.41290842,
-3.08570574
],
[
0.17675413,
0.64241776,
-1.85726534
],
[
0.94383835,
1.77706747,
-1.56525071
],
[
1.22330676,
2.74954217,
-2.56225541
],
[
0.75271896,
2.49595262,
-3.85209022
],
[
0.01474596,
1.371801... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_6349",
"xxMD-CASSCF_stilbene_val_state1_6349",
"xxMD-CASSCF_stilbene_val_state0_6349",
"xxMD-DFT_stilbene_val_6345"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4904722441440684411726328 | 4904722441440684411726328400059533390255298958239719609100226789587031507414343733625109244956314305366825914531244291548550828266186287323887485457748175 | 2025-04-16T20:14:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.00729 | [
[
-2.12297415,
-2.0168241,
-0.37475315
],
[
-0.54312653,
-0.56515955,
0.24904771
],
[
0.45998918,
6.69111413,
-0.06469576
],
[
3.8342616,
1.33352716,
1.45377578
],
[
-0.62175293,
-3.26709561,
-0.17668331
],
[
-0.70440483,
-0.971... | [] | null | null | null | null | null | null | 6.707219 | 2.715933 | null | CO_7808323986431216002374922 | 7808323986431216002374922648870919117814038125786537034263157563865883340701530174963650609344317821849141437087623528524537598234282125307924623636745260 | 6574105489408007927538906020169037101820054240720963457149502774081897317097462789534535419570304511095170286591148441873046644760737655995692632192801385 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.68187823,
-0.22183069,
0.02138423
],
[
-1.35990725,
-0.63541057,
0.0094566
],
[
-0.05571119,
-0.22503228,
0.13500305
],
[
-3.50642503,
0.87273535,
0.0393456
],
[
0.11758294,
1.33091601,
0.13371249
],
[
-1.22652118,
-1.67921... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_2766",
"xxMD-CASSCF_malonaldehyde_val_state1_2766",
"xxMD-CASSCF_malonaldehyde_val_state0_2766",
"xxMD-DFT_malonaldehyde_val_2766"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906420069698392476163134 | 4906420069698392476163134392764574998850124154754120776846068735719605272748293175533351779158220834729974107180068244920249763957415846193758973129030646 | 2025-04-16T18:41:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,054.764025 | [
[
-0.63797008,
1.01661289,
-0.14864317
],
[
1.23785865,
2.11017065,
-0.86971839
],
[
1.46583333,
-0.55307607,
0.01478068
],
[
0.069719,
0.77799244,
0.55142853
],
[
-0.45781949,
-0.19797673,
0.24955061
],
[
-0.48680197,
-1.919359... | [] | null | null | null | null | null | null | 4.733105 | 1.8846 | null | CO_6260360334494243913441332 | 6260360334494243913441332542637249087113645973989510301562126341477838851771303798239981054139813815306376754846310989638152762056192391209455997619366355 | 7173964202073661827307264854245195122655582834430844872083305304315969410561570435415183612055348199765008966152711045539523573676648689430289329101016590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.41425847,
-1.36153517,
0.72248346
],
[
-1.28454311,
-0.70842226,
0.76946619
],
[
-1.49453168,
0.83858332,
0.69988533
],
[
-2.8531337,
1.24082687,
0.5627874
],
[
-3.84821955,
-0.27621645,
0.45546542
],
[
-2.49054019,
-2.3494... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3563",
"xxMD-CASSCF_dithiophene_val_state0_3563",
"xxMD-CASSCF_dithiophene_val_state2_3563",
"xxMD-DFT_dithiophene_val_3563"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906957673828781641861342 | 4906957673828781641861342579925207276834195400411378522227718792012134837687910861011441333103055080853354661791585994470888887104333543873186293541735709 | 2025-04-16T20:58:52 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,599.827299 | [
[
0.43295217,
1.49632775,
-2.54171551
],
[
-0.47986987,
-0.99820558,
0.94041027
],
[
0.14180744,
-0.68615344,
-4.66177382
],
[
-2.35982945,
-0.70878567,
-1.14083759
],
[
0.57206367,
1.24408732,
0.13800941
],
[
-0.26322518,
-0.92... | [] | null | null | null | null | null | null | 7.180883 | 2.030856 | null | CO_5371744986208121476619246 | 5371744986208121476619246088593845448190919888437136214703390248410255666111513670328900170013686522425083705335456432238526588207878695572769909714122646 | 6587573140302938613668144244223633549005898016020282083390756065777191368020702007901208190193677060523715158352804755742738287767473681792218646206055267 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04258232,
0.61135176,
-3.02640069
],
[
0.22873541,
0.89124926,
-1.76240665
],
[
1.07485012,
1.89503419,
-1.30799289
],
[
1.8071454,
2.82164962,
-2.28782502
],
[
1.32988576,
2.50523209,
-3.81460426
],
[
0.4362491,
1.54877824... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_2469",
"xxMD-CASSCF_stilbene_val_state1_2469",
"xxMD-CASSCF_stilbene_val_state0_2469",
"xxMD-DFT_stilbene_val_2468"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906673663145311506539848 | 4906673663145311506539848400099314787948760130119714115655018958961240964101396375063079421818455053290112756369882971706119275219835060541661780517956738 | 2025-04-16T20:04:36 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.203488 | [
[
1.34499544,
-1.05845953,
0.41317356
],
[
-1.13828002,
-0.69227771,
-0.13876002
],
[
0.29056123,
0.68414927,
-0.51462216
],
[
-0.074022,
-0.2996751,
0.22541653
],
[
-1.4670221,
-0.22430228,
-0.60729296
],
[
0.16159562,
1.372402... | [] | null | null | null | null | null | null | 1.760699 | 1.155045 | null | CO_1371047554122259424988023 | 1371047554122259424988023295465995511604611988774945863854465611684242698287400971545063903617033968340625158199204387331239452550845318638413891149771747 | 3615758102825622247582800464527888381387281421090612858854808220309730976194534326156506867526881525488811891751303724313298675225226563601556241496509382 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.81156312,
-0.35583001,
0.08721012
],
[
-1.32256954,
-0.80871661,
-0.30190057
],
[
-0.30743289,
0.00634867,
0.36538308
],
[
-3.06409087,
0.92314729,
0.14196138
],
[
-0.17346983,
1.33493477,
0.03841484
],
[
-1.28615045,
-1.95... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_5071",
"xxMD-CASSCF_malonaldehyde_val_state1_5071",
"xxMD-CASSCF_malonaldehyde_val_state0_5071",
"xxMD-DFT_malonaldehyde_val_5071"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906740554752505393924642 | 4906740554752505393924642825845309894318442012788213535849201902318272302525191280466789505029753596958730416451958666086896457477668040131024533916959390 | 2025-04-16T20:04:32 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.343318 | [
[
-1.92095378,
0.10543031,
0.20174986
],
[
-0.69557363,
1.80323997,
0.80295025
],
[
1.05638789,
-0.09819333,
-0.05099925
],
[
-0.93472054,
1.49946436,
-0.09982968
],
[
0.62412065,
-0.36964648,
0.12043
],
[
0.38182832,
-0.5567121... | [] | null | null | null | null | null | null | 3.198376 | 1.518365 | null | CO_1194411042490188344482907 | 11944110424901883444829074543157644388647389293240172791533187995160118703213929101178962947026299195292205104724927144930898518489655844374836735566590409 | 4938023964786775508321445516000671515412935565194856244150573090961091364043117037163531530091463335467357798015260334686447154684675228878131028679624258 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.44427651,
-1.21139542,
0.26356242
],
[
-1.1975617,
-0.76576067,
0.24709236
],
[
-1.08871099,
0.61847741,
0.79673927
],
[
-2.31301621,
1.06363781,
1.36862367
],
[
-3.71287254,
-0.00282422,
0.93601366
],
[
-2.99149921,
-2.000... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3167",
"xxMD-CASSCF_dithiophene_val_state0_3167",
"xxMD-CASSCF_dithiophene_val_state2_3167",
"xxMD-DFT_dithiophene_val_3167"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906653641949441554197162 | 4906653641949441554197162225099820373430964748058664912202461703744619245324837603299385713509520609012400460579872856306895803186033627982186543209856949 | 2025-04-16T20:05:02 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.666326 | [
[
0.53843443,
0.46146997,
-0.17603059
],
[
1.08859704,
-3.62589298,
-1.48264972
],
[
-0.30311797,
1.8091549,
0.60345195
],
[
0.77398002,
-1.47210752,
-1.28623346
],
[
0.28866344,
0.63945503,
0.31729879
],
[
-0.34493369,
-0.60440... | [] | null | null | null | null | null | null | 4.289525 | 1.795923 | null | CO_9376674335356648802420628 | 9376674335356648802420628926015486323159006329448040739178900092467697594827068846304909730768463613522034577898841745836353423004924585602084223341031978 | 6415319330817541986745775256579747265546155073126756780368729999033460514456177103010325496423611854456967290308116860766093592449861452777692134081781995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.50280016,
-1.21149595,
0.57830523
],
[
-1.17835259,
-0.58509378,
0.56229661
],
[
-1.07305788,
0.78757901,
0.75735112
],
[
-2.40286959,
1.33867174,
1.23808275
],
[
-3.7660601,
0.02046705,
0.9366667
],
[
-2.66978781,
-1.83071... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_704",
"xxMD-CASSCF_dithiophene_val_state0_704",
"xxMD-CASSCF_dithiophene_val_state2_704",
"xxMD-DFT_dithiophene_val_704"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4906062815318701621706891 | 49060628153187016217068914474189885084848835818822201545804277770649382228536712238040368590623742464515218645415424292409670830946744439698095741778081 | 2025-04-16T18:49:16 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,472.298013 | [
[
-1.18272223,
0.37426804,
-0.02318636
],
[
2.6085601,
-0.59392709,
1.26758418
],
[
-0.50954148,
0.21452074,
-0.51599972
],
[
-0.53912114,
-0.76724961,
-0.0588025
],
[
-1.6061046,
-0.18976757,
-2.46584839
],
[
2.17817159,
-0.465... | [] | null | null | null | null | null | null | 4.736195 | 1.810373 | null | CO_1176870284438357510939600 | 11768702844383575109396009982014638242355441078118950694740804387221807276590404823207414810259046430270425651187026627568229349869075909035525662863052898 | 12698284475334457520485877762038188691216712206803819349934796169592697033432714982899410675220577853043638558795697159643667998900538939378908496157873983 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.00616482,
3.15452997,
-2.10368244
],
[
-4.04518024,
2.45380265,
-2.7212116
],
[
-2.82441188,
2.23215468,
-1.99702118
],
[
-2.70607974,
2.82958222,
-0.70982899
],
[
-3.73974635,
3.47889731,
-0.0529985
],
[
-4.96020327,
3.650... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_1408",
"xxMD-CASSCF_azobenzene_val_state1_1408",
"xxMD-CASSCF_azobenzene_val_state0_1408",
"xxMD-DFT_azobenzene_val_1408"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908591699124954377301106 | 4908591699124954377301106626135185437484971582575998907767489378047527207475416335033826960071984254624101183468574721994181426367717152670449435936249531 | 2025-04-16T20:19:21 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.965888 | [
[
-2.48269982,
0.66601498,
-0.02073517
],
[
3.3524253,
-0.3279459,
0.0440827
],
[
-2.57740983,
1.31983671,
-0.04880221
],
[
-0.62891934,
0.50184661,
0.30555561
],
[
-0.1541126,
-0.56790398,
0.20699173
],
[
0.31707329,
-0.9705464... | [] | null | null | null | null | null | null | 3.368716 | 1.62628 | null | CO_1260216723433041398796690 | 12602167234330413987966903214121509353562499463226210201805156380608891671941033798614363921709654154982147121896133426012847335787852999017711100631557854 | 3289440980288982571613253138085766901740217402343179483793780680146149421054044709864585186798944443570924460654823777108037225009971198677160405467207660 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.63734882,
-0.30734874,
0.49940217
],
[
-1.48873404,
-0.69321585,
-0.11751183
],
[
-0.2846927,
-0.02882745,
0.03481351
],
[
-2.94993171,
0.79935554,
-0.24995357
],
[
-0.26345219,
1.33497203,
0.34385063
],
[
-1.57848945,
-1.5... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1451",
"xxMD-CASSCF_malonaldehyde_val_state1_1451",
"xxMD-CASSCF_malonaldehyde_val_state0_1451",
"xxMD-DFT_malonaldehyde_val_1451"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908657790749115866379426 | 4908657790749115866379426184660512775329561822216473200771216941059897494987248148826439671549235853097539046492362993702140892464390576812403156339349602 | 2025-04-16T18:09:08 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,604.560951 | [
[
0.33824307,
-0.78743739,
0.80154173
],
[
0.59567274,
1.91780896,
1.32417658
],
[
-2.14016429,
-2.4106829,
-3.2239035
],
[
-1.48668614,
1.35487433,
1.59639452
],
[
-1.10415012,
-0.89104126,
-0.95167409
],
[
0.90822151,
2.179792... | [] | null | null | null | null | null | null | 4.822657 | 1.789119 | null | CO_7180463345369902832102193 | 7180463345369902832102193912314791174263333198547031684833624179693887656895796842268510466813458896114598161870866987575750048598669824180648345342653675 | 8652653832678894583314868388222148805902450278051016450520600874562992949176510297332691403761840628912246870370156310145053414120163891309427240864534967 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.11145331,
0.61463313,
-3.11614218
],
[
0.34995049,
0.67807946,
-1.7878279
],
[
1.17905077,
1.85217875,
-1.35609188
],
[
1.57220107,
2.74396827,
-2.45442365
],
[
1.22918131,
2.64124911,
-3.75857604
],
[
0.29951443,
1.5086624... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1647",
"xxMD-CASSCF_stilbene_val_state1_1647",
"xxMD-CASSCF_stilbene_val_state0_1647",
"xxMD-DFT_stilbene_val_1647"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908289529448169117748650 | 4908289529448169117748650612389823197152396100137386838685070232728699186810901506334794915932230015205993031580507424465525112229136590587560678474213717 | 2025-04-16T17:31:19 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,602.413429 | [
[
-0.0455451,
0.03456494,
2.61906912
],
[
-0.10837659,
-0.29027092,
-0.88420599
],
[
0.11415109,
0.7792239,
-0.18225285
],
[
1.34835285,
0.98776018,
1.4168578
],
[
-0.60001105,
0.24979953,
-0.35419754
],
[
0.74709248,
0.28964005... | [] | null | null | null | null | null | null | 3.957655 | 1.552121 | null | CO_1224931933774554075557233 | 12249319337745540755572335249780912740666774172898849870867383613343864774274172134582858802428079143470388878037697559987420842310282915021241285309637777 | 4037238873593892423320118056501008882710917639584290650378793941469061484330114929190683147738742685858616404991421005424279083482344478981303181910352903 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.12474254,
0.65202764,
-3.23129146
],
[
0.16225095,
0.83868131,
-1.84305617
],
[
0.9093957,
1.91130962,
-1.2844176
],
[
1.3015133,
2.89217495,
-2.2562451
],
[
1.33805306,
2.67777444,
-3.59707151
],
[
0.73666671,
1.56357129,
... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1157",
"xxMD-CASSCF_stilbene_val_state1_1157",
"xxMD-CASSCF_stilbene_val_state0_1157",
"xxMD-DFT_stilbene_val_1157"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908083449489334705314330 | 4908083449489334705314330723624089726079932983537117500986269575681433477598605193104469963854364287604363719077728445326953097620274157827472694448942948 | 2025-04-16T21:12:08 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,055.671742 | [
[
1.59432581,
1.22235353,
1.41065929
],
[
-1.78396166,
-1.74686526,
-1.31008846
],
[
-4.75567474,
0.85039688,
0.50800793
],
[
1.22474037,
-0.84144557,
-0.97679763
],
[
0.3641994,
0.38117697,
-0.07756714
],
[
0.45983829,
0.220238... | [] | null | null | null | null | null | null | 4.857745 | 1.660432 | null | CO_2205026276067499804347885 | 2205026276067499804347885487110946932987834830329031209418755638502424372498069854422013305898687916386733218318161979010951876414721445518635285388523522 | 7417462585352351451402325559593840251808459461351412012293517662054657027652929765219176856082102581806889122127489290846379565157667999436028631506644388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.55199884,
-1.30463595,
0.29665544
],
[
-1.19646718,
-0.69222517,
0.58729591
],
[
-1.08852998,
0.67260922,
0.83910521
],
[
-2.58795172,
1.32898705,
0.96765642
],
[
-3.8226098,
-0.07653929,
0.79565483
],
[
-2.89911118,
-2.329... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_2536",
"xxMD-CASSCF_dithiophene_val_state0_2536",
"xxMD-CASSCF_dithiophene_val_state2_2536",
"xxMD-DFT_dithiophene_val_2536"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908035993005838269649444 | 4908035993005838269649444540430829982385285686931720987226517947897115469189291968305229006489798746966382555139179808103008263751945773773739848111874032 | 2025-04-16T18:27:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,601.103875 | [
[
-1.43655757,
-0.97838543,
0.91821613
],
[
0.08418408,
1.58611648,
-2.32310193
],
[
-0.53989547,
-1.66271836,
-1.56726123
],
[
-1.06217905,
0.49447869,
1.51971177
],
[
1.27891974,
-0.85182156,
-0.03378569
],
[
1.00813312,
2.303... | [] | null | null | null | null | null | null | 3.148125 | 1.723597 | null | CO_3946258344133095491674577 | 3946258344133095491674577046423155102130631958279877049674106455156527238275163625404734371822415377887318252194139994214557207187976699718235424694913019 | 2035573828401723909804499413833334823326949350087697885309168770990379780094602500693816498722101106872418087382396158822508226467175078193172155376699413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.09745653,
0.30290446,
-3.09228334
],
[
0.49033518,
0.62238085,
-1.84512361
],
[
1.03472987,
1.87943288,
-1.53881325
],
[
0.76607914,
2.90752017,
-2.58043038
],
[
-0.00612006,
2.65676006,
-3.71262437
],
[
-0.33333791,
1.2538... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1500",
"xxMD-CASSCF_stilbene_val_state1_1500",
"xxMD-CASSCF_stilbene_val_state0_1500",
"xxMD-DFT_stilbene_val_1500"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908779038014494119888713 | 4908779038014494119888713919653511058783065538242820166017566057738277159735645313684086876436290929283870524733321289046934107837916581581159542141199252 | 2025-04-16T17:18:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,220.982397 | [
[
-3.39692761,
0.66886015,
0.69210439
],
[
3.05149889,
-0.02849108,
-1.05114985
],
[
0.32203818,
1.00710333,
2.28682907
],
[
0.20795193,
1.35721736,
-0.05872463
],
[
-1.87728012,
-2.44691486,
-0.21132991
],
[
0.40666525,
0.02241... | [] | null | null | null | null | null | null | 3.530651 | 2.090844 | null | CO_4855703486410535053926089 | 4855703486410535053926089284901980490172122525206828964102793369374046811974638082525739476696177422419918140353584905643153823093856512932882640411452800 | 2480300647566003685179434528915712494409655272692189949945464741787429415635711120994217265043698815682355676422229882787508877005072203317625282603881135 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.78596226,
-0.39417931,
-0.23741079
],
[
-1.60110058,
-0.94293637,
0.17460609
],
[
-0.20297485,
-0.03258353,
0.1311412
],
[
-3.09586725,
0.82303687,
0.29803122
],
[
0.02371683,
1.5608518,
-0.00468289
],
[
-1.48704572,
-1.896... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1912",
"xxMD-CASSCF_malonaldehyde_val_state1_1912",
"xxMD-CASSCF_malonaldehyde_val_state0_1912",
"xxMD-DFT_malonaldehyde_val_1912"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909978733458542014195335 | 490997873345854201419533516267377960336696072613990746754999315760520220957304458848052941999152115731638885099922886878673629802697839036089373955192918 | 2025-04-16T17:32:26 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.498884 | [
[
-1.19781565,
0.17821205,
-0.57132681
],
[
0.66462325,
1.55882584,
1.03510087
],
[
-1.60202064,
-0.00761213,
0.51141739
],
[
0.13796217,
-0.44471765,
0.77004897
],
[
-0.59816523,
0.49193926,
-0.27555897
],
[
0.02678794,
-1.2492... | [] | null | null | null | null | null | null | 1.985723 | 1.262598 | null | CO_5712740636499123531112226 | 5712740636499123531112226075541727568985935115794291830170104724693440568043551197208793862373634613758360113510234074462108176603268867010797268957888262 | 6075757665354635847941236053637262041405838227218149590920781300379270715505216486689314160326665875592749411663346350615802806571848637778416341617011943 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.68372324,
-0.34643169,
0.50513658
],
[
-1.50786955,
-0.79462921,
-0.14124768
],
[
-0.22081959,
0.02645543,
0.06455273
],
[
-2.94064969,
0.84102581,
-0.23859065
],
[
-0.27040141,
1.34191199,
0.33001856
],
[
-1.55414566,
-1.4... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1415",
"xxMD-CASSCF_malonaldehyde_val_state1_1415",
"xxMD-CASSCF_malonaldehyde_val_state0_1415",
"xxMD-DFT_malonaldehyde_val_1415"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909860329096592521745542 | 4909860329096592521745542562377337552769798312509143025376621455612025770428029277271455152349720015588326838096278808858395374540375572726855074959300134 | 2025-04-16T16:01:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,472.435447 | [
[
-1.25211115,
-0.13156237,
-1.92784918
],
[
-1.39957099,
0.49217413,
2.45237661
],
[
0.50280616,
-1.36322648,
-2.61643317
],
[
0.02239709,
1.90645889,
2.06919294
],
[
-0.04515798,
0.02470412,
0.22108664
],
[
1.14773612,
2.47732... | [] | null | null | null | null | null | null | 4.353029 | 1.821394 | null | CO_8546073966982083382371801 | 8546073966982083382371801980534823653764324749302170073537723901894661844779137557085527334131154034513413425901294581408307902048175796989421376147854529 | 499146967155283790590563605325517339905070916865784028449323809579275539397761338712131467258596046896065730447009014877517118971981556272249136165504283 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.47505457,
2.76710783,
-1.2733079
],
[
-4.64833793,
2.03240104,
-2.25348854
],
[
-3.3102629,
2.01034851,
-2.01119027
],
[
-2.70834984,
2.87715811,
-1.13921503
],
[
-3.44899808,
3.55684636,
-0.20180303
],
[
-4.83465875,
3.539... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_1090",
"xxMD-CASSCF_azobenzene_val_state1_1090",
"xxMD-CASSCF_azobenzene_val_state0_1090",
"xxMD-DFT_azobenzene_val_1090"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909448253498393572291956 | 4909448253498393572291956351746056097933557036218544396777878165236014944548931112145799926364773368265102007265855462015296010929462414884467115851284511 | 2025-04-16T16:55:24 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,603.969942 | [
[
-0.66240072,
0.1058248,
-2.40716377
],
[
1.49676156,
0.7411748,
2.22946528
],
[
-1.48625713,
-1.11494981,
-2.48434146
],
[
-2.81285698,
1.68649517,
0.89522253
],
[
0.79463206,
-0.02511712,
0.41854462
],
[
0.44140483,
-0.532681... | [] | null | null | null | null | null | null | 4.283508 | 1.937066 | null | CO_4424711067627176025444969 | 4424711067627176025444969005645522995267150587497329006242362234010335769101413953706603134098446082953897726747411961177560815702643375175931944273043012 | 7628432478174576220145861255709243874002109659584355225412661739902457245935652360930599997665343598375652756430568383289323320583590082227346142524575899 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00649927,
0.63181416,
-3.06463517
],
[
0.35806846,
0.78115341,
-1.82878129
],
[
1.14404606,
1.89865352,
-1.36005961
],
[
1.6642442,
2.75140218,
-2.36840336
],
[
1.23565444,
2.571483,
-3.71368623
],
[
0.42020927,
1.56258532,
... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1080",
"xxMD-CASSCF_stilbene_val_state1_1080",
"xxMD-CASSCF_stilbene_val_state0_1080",
"xxMD-DFT_stilbene_val_1080"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909347314525080094916445 | 4909347314525080094916445998997375351490245141380412543595772201405588150294208676508908079628563280196348453955506093231757748980072076016823609109540210 | 2025-04-16T21:23:51 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,606.019218 | [
[
2.52387814,
3.2175052,
0.75892881
],
[
-0.80985202,
-0.8010498,
-1.97237933
],
[
0.52119183,
2.22726523,
-2.14483176
],
[
-2.66446414,
-4.06234109,
-2.26660699
],
[
0.3855477,
1.07014416,
1.33659194
],
[
-0.79242916,
-2.615955... | [] | null | null | null | null | null | null | 5.360923 | 1.923133 | null | CO_7848655898310902388086501 | 7848655898310902388086501855142930815294660010391356934194723075901668358888864664486390195645513271908606762958557647920094676854818300908558648302208229 | 12268343060236989073300518917228161275725516592032187628982890958636603606314991952745751965061979014118130523955739962398239722455773832207302260262169119 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.21140925,
0.54441735,
-3.07362642
],
[
0.20681167,
0.86726036,
-1.73817332
],
[
1.00762917,
1.89713379,
-1.37157546
],
[
1.36358286,
2.92718081,
-2.35522821
],
[
1.11943117,
2.47423981,
-3.76686971
],
[
0.3887256,
1.3906023... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1201",
"xxMD-CASSCF_stilbene_val_state1_1201",
"xxMD-CASSCF_stilbene_val_state0_1201",
"xxMD-DFT_stilbene_val_1201"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909316382133679511090564 | 4909316382133679511090564065475925547781775346586851840377509128994153155572670444908452006020459182419600084727087744075354612693313642559398302794118532 | 2025-04-16T21:17:32 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,056.352489 | [
[
-0.24602665,
1.3761483,
-0.39863896
],
[
0.34420971,
0.63285248,
0.2412963
],
[
-1.52943554,
-1.31748726,
-0.70367514
],
[
0.37043221,
0.07844014,
0.86771458
],
[
1.87612745,
-0.15748315,
0.08120045
],
[
-0.102272,
-0.92585586... | [] | null | null | null | null | null | null | 3.698242 | 1.42436 | null | CO_4245678018204288822166711 | 4245678018204288822166711915838369879629703386954638476242094980343530220912581822287853671782169055272377524013423361874964522745360429026579242061310079 | 7144715299157914265592265358625389997709865026298737707091741322093109314836570377440332735368505092348813957302725320845727099509881407649632677057939193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4918957,
-1.3483237,
0.80575989
],
[
-1.2323453,
-0.8420426,
0.7728425
],
[
-1.14578354,
0.68933161,
0.67215779
],
[
-2.47901478,
1.22357723,
0.47193623
],
[
-3.90601296,
-0.01955126,
0.56014549
],
[
-2.85048687,
-2.3124501... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3875",
"xxMD-CASSCF_dithiophene_val_state0_3875",
"xxMD-CASSCF_dithiophene_val_state2_3875",
"xxMD-DFT_dithiophene_val_3875"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912715185721053387354867 | 4912715185721053387354867270737240320957954109402278853547161704155886084432110399437593085198108661672025368977081376074847082616707914473129158099333007 | 2025-04-16T15:14:05 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.45971 | [
[
-0.11252409,
-2.53559154,
-0.56749373
],
[
-0.48531004,
1.65277177,
0.79529983
],
[
-1.09423796,
2.93330838,
0.19765794
],
[
-0.19853929,
-0.30019328,
1.04786387
],
[
0.67473672,
0.7867469,
-0.46941497
],
[
0.44432295,
0.68154... | [] | null | null | null | null | null | null | 3.533156 | 1.805486 | null | CO_1019143630519678177566377 | 1019143630519678177566377185473461849273294112793429757818433524495864149081044769058287516795988636069277067229479393124530900852900460078683436108742779 | 6765587021451861251831042328513996934477611774527454354435549528917912437247238304774124371273901268102642593937409706132477238852212397300468750554003678 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.62079591,
-1.16404983,
0.24793601
],
[
-1.28357696,
-0.9512752,
0.38437012
],
[
-1.03546374,
0.44594063,
0.82543307
],
[
-2.3556714,
1.17375331,
0.89574566
],
[
-3.80909713,
-0.02985264,
0.87055948
],
[
-3.04641936,
-2.1302... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_4821",
"xxMD-CASSCF_dithiophene_val_state0_4821",
"xxMD-CASSCF_dithiophene_val_state2_4821",
"xxMD-DFT_dithiophene_val_4821"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913130186955229997392023 | 4913130186955229997392023127425021661816642441280142658308473084440736075562529661979070660855362924835071938954834809346159575988457835157454701303935593 | 2025-04-16T21:51:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,054.242328 | [
[
0.41099521,
0.91299051,
-0.02552883
],
[
-1.76501831,
-0.36501779,
0.4502743
],
[
-1.07999235,
-0.64265061,
-0.33935138
],
[
0.64792948,
-0.10401972,
-0.41198223
],
[
0.79370894,
-0.62121006,
-0.06089654
],
[
0.22883076,
0.207... | [] | null | null | null | null | null | null | 3.486472 | 1.212797 | null | CO_1104504322728104498960161 | 11045043227281044989601615671813221166981510645476057882295590359203282822270304691130531129480230657819259664914347909603987360271774083178532927757018327 | 83069628145672636329759828073768683528314411630799817507901680913542976288439390995280460803862291466869953113362694125281885723321437911706998765064230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.56944878,
-1.20660087,
0.64700186
],
[
-1.14797192,
-0.76782393,
0.4950402
],
[
-0.91908,
0.59223838,
0.7906962
],
[
-2.26622643,
1.37003351,
0.98093954
],
[
-3.72381582,
0.27134081,
0.96460225
],
[
-3.00383607,
-2.1953131,... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state2_5976",
"xxMD-CASSCF_dithiophene_val_state1_5976",
"xxMD-CASSCF_dithiophene_val_state0_5976",
"xxMD-DFT_dithiophene_val_5976"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913694611946745999170759 | 4913694611946745999170759889837603632395430058219077458758168784247053241505445081153771670395690422651100545777182783576900070955243433712994384002745402 | 2025-04-16T16:07:11 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.225049 | [
[
-3.81458242,
0.09490918,
4.26528294
],
[
1.7556188,
-0.1100197,
0.90115297
],
[
-3.30678318,
0.5495896,
-0.25875425
],
[
3.49892399,
-1.09285958,
-1.03541245
],
[
0.15930044,
-1.54256231,
1.02025439
],
[
-0.16775906,
0.9725171... | [] | null | null | null | null | null | null | 5.722996 | 2.557882 | null | CO_9735412089418019565863855 | 9735412089418019565863855609970749259277621258856337042228058282244591506112874812612727789334772035870887371328513414816455696056749991338623769163351204 | 204259413664546458288926352794532733590155199315340118642544549642648643531692505596488549434970751027679298674196742761909653830452555300925244126432821 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.49371242,
0.16845313,
-0.25304658
],
[
-1.36386624,
-0.60770778,
0.33377705
],
[
0.00011255,
-0.0914985,
0.19160284
],
[
-3.71655092,
0.43338997,
0.44614837
],
[
-0.07347129,
1.26995982,
-0.23123814
],
[
-1.48286053,
-1.423... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6202",
"xxMD-CASSCF_malonaldehyde_val_state1_6202",
"xxMD-CASSCF_malonaldehyde_val_state0_6202",
"xxMD-DFT_malonaldehyde_val_6200"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913268257654086343293976 | 4913268257654086343293976946220160473313229147777486611928131549250607145748325548108818625217372283223899784816689452559348611852203611494425480566347077 | 2025-04-16T20:48:21 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,226.353117 | [
[
-1.02026395,
0.58649722,
-1.28059219
],
[
-1.57856712,
1.42133927,
0.65884178
],
[
3.38957514,
2.13485093,
0.68507214
],
[
1.56179303,
2.07581084,
1.18325253
],
[
-2.16664747,
-3.19892427,
-0.30799946
],
[
-0.14911538,
-1.6242... | [] | null | null | null | null | null | null | 4.064004 | 2.513907 | null | CO_6656057021426375561532272 | 6656057021426375561532272296837395076903157054962654040410194221122853028286896952905173231101287986361889143240844612198201357586230169589417767424428072 | 4917870705302560004573404648661396322161074068177201211727725243790285468442430584946007960670018830000594417271450054871326617581909477662472846407337474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.75988099,
-0.36597535,
0.21629609
],
[
-1.45060965,
-0.6683463,
-0.08871339
],
[
-0.21934224,
0.05011375,
0.03967649
],
[
-3.42271164,
0.86249687,
0.09738051
],
[
0.32070571,
1.26947904,
0.07986162
],
[
-1.16788425,
-1.5874... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6845",
"xxMD-CASSCF_malonaldehyde_val_state1_6845",
"xxMD-CASSCF_malonaldehyde_val_state0_6845",
"xxMD-DFT_malonaldehyde_val_6843"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913462161226867464770575 | 4913462161226867464770575398128514509824320233614729686376442443754356549339271371346001148898353251771347360019771486803605729251809692653171729812766449 | 2025-04-16T16:29:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.803221 | [
[
0.48267516,
2.12793244,
1.04289519
],
[
1.43334519,
-1.24984053,
-0.57657362
],
[
-3.28570919,
-1.91504164,
0.53378478
],
[
-0.56523964,
0.3041308,
-0.55948147
],
[
-0.11933511,
2.10732269,
-0.91281031
],
[
0.5967683,
0.594935... | [] | null | null | null | null | null | null | 3.840338 | 1.90462 | null | CO_8030976174643053928627549 | 8030976174643053928627549044634565463492985917091016958951969381086304882977262899266484028743587501545071627279532156782658990765797978874415896333506067 | 5600007881442132645827444859846714887327286036745858305153832300106453559469511281488127924885656610186780509229430524057513908232667695639528397460748044 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.74162991,
-0.39239836,
-0.30243965
],
[
-1.46170231,
-0.67650733,
0.26382837
],
[
-0.24201358,
0.06430727,
0.02395819
],
[
-3.11957206,
0.78817242,
0.28737624
],
[
-0.128824,
1.34441985,
0.01679568
],
[
-1.44527199,
-1.7440... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_3617",
"xxMD-CASSCF_malonaldehyde_val_state1_3617",
"xxMD-CASSCF_malonaldehyde_val_state0_3617",
"xxMD-DFT_malonaldehyde_val_3617"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913686501716341963483121 | 4913686501716341963483121358805714124628340895304520743000404795256694928827859985665327275842337873352924662344362884515368133446651103732820196302784145 | 2025-04-16T18:22:38 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.09891 | [
[
-3.03116643,
0.50752681,
0.36148692
],
[
0.90100637,
-2.38078691,
0.08326304
],
[
1.43348972,
0.52698496,
0.32525644
],
[
0.17113892,
-0.86628306,
0.28190286
],
[
0.61456116,
0.87714837,
0.37294726
],
[
-0.0799003,
1.39180472,... | [] | null | null | null | null | null | null | 3.094548 | 1.595951 | null | CO_3822690714453162092702090 | 3822690714453162092702090914807897583407405122143975031807424358423616229777389585264064924532347200889266684975002867493176736170003038377621200524192146 | 6026142208058875179832214013629717718000333988481927907683396313050465414919703814928896658462295320569624071514227059497264010590539530561148365136648306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.67202016,
-0.32798121,
0.37095311
],
[
-1.39790645,
-0.78625011,
-0.01514867
],
[
-0.27256337,
0.04712399,
-0.22008721
],
[
-3.08161633,
0.9029395,
-0.15950741
],
[
-0.31167381,
1.28901406,
0.36057341
],
[
-1.22762492,
-1.9... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4596",
"xxMD-CASSCF_malonaldehyde_val_state1_4596",
"xxMD-CASSCF_malonaldehyde_val_state0_4596",
"xxMD-DFT_malonaldehyde_val_4596"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4913458874483673265889369 | 4913458874483673265889369743327645568578048505775264985343365229636712849167545286403158403619225961553412294959871997692772610362515201616754237476667810 | 2025-04-16T19:57:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.562124 | [
[
0.44042415,
-1.67625984,
0.73085903
],
[
2.26844471,
1.95047096,
-0.26058678
],
[
-2.56048003,
-3.29209241,
0.40851346
],
[
-0.41364334,
0.58677517,
-0.38176292
],
[
2.77225978,
0.3867255,
-1.53272508
],
[
-0.40158829,
-1.2634... | [] | null | null | null | null | null | null | 4.190562 | 2.166955 | null | CO_3677522713793809506514915 | 3677522713793809506514915439108601047654176592492565835315936458124214246412827870967045706358208518248872765089804649540371025805467577719894153429081539 | 1807785730248387854225618908388568485159415347767765151848204094870288026642252139801233469134726245480314673871072860918298037696113220920178581029008074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.80835593,
-0.35813808,
-0.1870522
],
[
-1.45676042,
-0.75978251,
0.13693187
],
[
-0.09379659,
0.0640611,
-0.01705087
],
[
-3.24772784,
0.82019897,
0.21911636
],
[
-0.06531285,
1.3548885,
0.11700104
],
[
-1.18262476,
-1.3378... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_3757",
"xxMD-CASSCF_malonaldehyde_val_state1_3757",
"xxMD-CASSCF_malonaldehyde_val_state0_3757",
"xxMD-DFT_malonaldehyde_val_3757"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915623049897121079637107 | 4915623049897121079637107046923720141136584657350870565421843985317928161765006506176447621203005090333211772615450620112070250515631490473130569517752625 | 2025-04-16T21:13:01 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,604.162653 | [
[
1.31438253,
-2.43782414,
-0.8396875
],
[
-0.45580133,
3.18227659,
0.24234565
],
[
0.56748431,
-0.90766829,
0.13849664
],
[
1.82607809,
1.21097973,
-0.61227778
],
[
-2.02877359,
-0.66316003,
-1.34040606
],
[
-0.68292083,
1.9422... | [] | null | null | null | null | null | null | 3.959718 | 2.04595 | null | CO_1202843705865253848889129 | 1202843705865253848889129701731605963481381689642865570720584940299034478070343678370703727348509642546940856542323108950288507323710893811135638481703182 | 7510249051666906235116722666661763220470094942452265419067075703060362224313750748848280372813360534182691191559142618175705364939143643445489627127592374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.20465237,
0.27973221,
-3.12023422
],
[
0.49412821,
0.45187358,
-1.96314892
],
[
0.81970969,
1.83510316,
-1.60948497
],
[
0.66268709,
2.88196596,
-2.45925542
],
[
0.28493975,
2.5868295,
-3.69630397
],
[
-0.30524652,
1.305444... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1462",
"xxMD-CASSCF_stilbene_val_state1_1462",
"xxMD-CASSCF_stilbene_val_state0_1462",
"xxMD-DFT_stilbene_val_1462"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915523652325057384751651 | 4915523652325057384751651418761256573896245076666323891578451953695251241537892266925564626389873803470874203245638664037956184402718887897457198697404139 | 2025-04-16T16:07:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.644331 | [
[
-0.27170014,
4.41717038,
0.28887185
],
[
0.53811896,
-0.93755312,
3.15427938
],
[
-3.46716122,
0.89465195,
-2.97410997
],
[
1.8911853,
-3.57104049,
-0.67461537
],
[
0.86426345,
1.23985464,
1.35496893
],
[
-0.45475759,
-0.73537... | [] | null | null | null | null | null | null | 4.654776 | 2.503902 | null | CO_9012085008483457829425019 | 9012085008483457829425019310851429969187497763335491692340136510357568663962579627890820607886881328528849409837778665705093288373713623544952291729895646 | 1080775422106569304853237336158273800415424252896482148667441968362144240919301508776155735803517815344456901316808952152928145175459880245434910436211516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7268061,
-0.38107456,
-0.10958285
],
[
-1.24979012,
-0.70776314,
-0.09255166
],
[
-0.08711631,
-0.02934316,
0.47239581
],
[
-3.33481978,
0.95872254,
0.31088836
],
[
-0.22693638,
1.2289695,
-0.14228623
],
[
-1.09326523,
-1.6... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1811",
"xxMD-CASSCF_malonaldehyde_val_state1_1811",
"xxMD-CASSCF_malonaldehyde_val_state0_1811",
"xxMD-DFT_malonaldehyde_val_1811"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923761589812973258240557 | 4923761589812973258240557747255779181237902404046949301955211243607727867145055424711806484084647620584532654947727066858150312258305503725090528099581643 | 2025-04-16T16:44:56 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,221.398889 | [
[
1.93404467,
0.74098475,
-0.65907065
],
[
2.09873619,
-2.42524604,
2.04107398
],
[
-0.17413349,
-1.88565398,
0.71080398
],
[
-1.50955283,
4.00090376,
0.18350689
],
[
-1.24715902,
2.04265222,
-0.2307386
],
[
0.37464586,
0.396096... | [] | null | null | null | null | null | null | 4.280147 | 2.596088 | null | CO_3353032397686426490667636 | 3353032397686426490667636849394071758700004813961589633355222166526344327719466870183563959716272609485593649737867586904439721578546927098282021399154169 | 6291948889824259731693300357633310944233340460206564528571724106999014541947546858001942614921355427442368506088192505093527090255109963459722295022386068 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.76348357,
-0.3871309,
-0.29760546
],
[
-1.53217998,
-0.74663503,
0.19466452
],
[
-0.32747296,
0.08490625,
0.02936271
],
[
-2.86137415,
0.7642512,
0.22835635
],
[
-0.18378461,
1.35683176,
0.1857178
],
[
-1.59295702,
-1.39393... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_3826",
"xxMD-CASSCF_malonaldehyde_val_state1_3826",
"xxMD-CASSCF_malonaldehyde_val_state0_3826",
"xxMD-DFT_malonaldehyde_val_3826"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923308273448845723008995 | 4923308273448845723008995341799408471732462665990220209586951905820010149597333258863617353530513445785365250958101834692738275947363776658786362723084982 | 2025-04-16T20:58:52 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,222.402581 | [
[
2.66902925,
2.79108182,
-0.21662957
],
[
-0.51837893,
-0.10116731,
0.04831926
],
[
0.58800089,
0.72434867,
-0.46084547
],
[
0.28228398,
-2.38660082,
-0.58647687
],
[
-0.26429021,
-1.64085837,
0.42548052
],
[
-0.09146112,
1.446... | [] | null | null | null | null | null | null | 3.867917 | 1.632887 | null | CO_3649480997876803726524158 | 3649480997876803726524158131003255807003973153576693997109263799385312712299735395518680612158995476720931043771828442527379865421856973875812473843715566 | 12685273915172663577243667108305881045846270281808557197026293753732698862955776230295182531399998393950131076085979433682307071381601188105091677059170935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.82884845,
-0.44388619,
-0.15540857
],
[
-1.32058703,
-0.90010149,
-0.16339384
],
[
-0.29752516,
0.0284709,
0.45020722
],
[
-3.08320735,
1.0065648,
0.30406344
],
[
-0.17177755,
1.36367495,
-0.11280334
],
[
-1.15478196,
-2.03... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1132",
"xxMD-CASSCF_malonaldehyde_val_state1_1132",
"xxMD-CASSCF_malonaldehyde_val_state0_1132",
"xxMD-DFT_malonaldehyde_val_1132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4923966081907327670758613 | 4923966081907327670758613944843893483875732437533925491851534276263601499094019573834403286552089096398500937073351329094042857327850528795580939278750248 | 2025-04-16T21:26:02 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,476.169439 | [
[
2.04778168,
2.4902822,
0.56204878
],
[
1.27600674,
-1.91608675,
-0.95477093
],
[
1.49873055,
-1.08040905,
-1.8920868
],
[
-1.3372442,
1.40347294,
0.40910053
],
[
0.99480922,
1.62650003,
0.93521978
],
[
-0.92066437,
-2.25955667... | [] | null | null | null | null | null | null | 4.068472 | 1.894329 | null | CO_3760091484329777843728651 | 3760091484329777843728651922864225926231543391108255210192955339425494992903855575778086741812862855871347460743345572525661284902621767412874396836246684 | 10841532296677438710161045397110111820274824589189829058262273612660495552612445272081416040859891857557954290379912973338482806519643907178410094866295664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.72217814,
2.6230978,
-1.00895004
],
[
-5.05245705,
1.80737422,
-1.79316015
],
[
-3.59693442,
2.01168189,
-1.95154967
],
[
-2.77377371,
2.77039044,
-1.16346913
],
[
-3.57595706,
3.69890313,
-0.35184314
],
[
-4.92653567,
3.72... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_233",
"xxMD-CASSCF_azobenzene_val_state1_233",
"xxMD-CASSCF_azobenzene_val_state0_233",
"xxMD-DFT_azobenzene_val_233"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922798166276863682370022 | 4922798166276863682370022235265515423807016640455726161331454306738659293995832365469218915142392160809397498278693135749419885834209508306152809893867 | 2025-04-16T21:22:14 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.038488 | [
[
1.31023184,
0.00569917,
-1.76224584
],
[
-0.29413488,
2.84881937,
0.45351098
],
[
-0.57098024,
-0.56870737,
0.82298321
],
[
-0.09842466,
-1.61448646,
0.91818116
],
[
0.41069958,
-0.14180761,
-0.35882755
],
[
-0.06387674,
-1.98... | [] | null | null | null | null | null | null | 2.899648 | 1.543495 | null | CO_6932426889307787197153435 | 6932426889307787197153435360116499805847098618203646762215060969414629147962517209071300720593157296781214557852099331308458310609261884678510785944099537 | 4326310191667060466976562777160475328183179046410973824808648236199455390565478192390329050427033525277209426742829100666795496694462537588031817339414024 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.76687714,
-0.36418775,
0.42499759
],
[
-1.38212526,
-0.81120819,
-0.03308099
],
[
-0.2240155,
0.03004993,
-0.19131759
],
[
-3.06101669,
0.94702456,
-0.17097687
],
[
-0.32586626,
1.30212777,
0.35772173
],
[
-0.99208057,
-1.7... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4577",
"xxMD-CASSCF_malonaldehyde_val_state1_4577",
"xxMD-CASSCF_malonaldehyde_val_state0_4577",
"xxMD-DFT_malonaldehyde_val_4577"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922267627681302969889522 | 4922267627681302969889522673655729928870485493363524321340285590325918037555754491316036063649075598786297547678027459314429151235066103105124142229593472 | 2025-04-16T19:03:17 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,055.862303 | [
[
2.33870523,
1.99756601,
0.14297173
],
[
-4.99781849,
0.92077508,
0.76249975
],
[
-3.08608003,
1.3599026,
0.21580777
],
[
1.96101056,
-1.48685421,
-1.21157974
],
[
0.29989108,
1.0396951,
0.35539683
],
[
-0.46130195,
-0.52662699... | [] | null | null | null | null | null | null | 5.138815 | 1.867874 | null | CO_3562428524710546956968342 | 3562428524710546956968342920063094073247126625889706450607372813366540870011037736351604355226037716921420572645111678519421593215282293933327739494231404 | 10706274668232590093456117891694536756756684415186211257437663706366091735133411082085802470351684472009985923221785916422173005824849647287217082484185322 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5740423,
-1.23065074,
0.41339722
],
[
-1.23335133,
-0.68318254,
0.46172291
],
[
-1.05858236,
0.65163099,
0.93366556
],
[
-2.49177477,
1.46200385,
1.25638043
],
[
-3.8248417,
0.03059052,
0.7374617
],
[
-2.73383539,
-2.230093... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_2750",
"xxMD-CASSCF_dithiophene_val_state0_2750",
"xxMD-CASSCF_dithiophene_val_state2_2750",
"xxMD-DFT_dithiophene_val_2750"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922121752519214190713971 | 4922121752519214190713971654171491747103249731405809303467342621176990193815257536310587878306328355956014082958987297303830666125934298118140367917820213 | 2025-04-16T21:13:01 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.967578 | [
[
1.04938896,
3.57900029,
0.62431244
],
[
2.04995583,
-0.5769666,
0.4581087
],
[
-0.7983101,
-4.34175199,
0.47260471
],
[
-0.20593385,
-1.18407186,
0.28452544
],
[
5.23918156,
-1.74789481,
1.17013739
],
[
-0.21896193,
1.44269135... | [] | null | null | null | null | null | null | 6.214584 | 3.255565 | null | CO_2649537142527540609263684 | 2649537142527540609263684930269801213285746575881020180614125790900768840308707659157745840231208870272614579224791554696331089502120182048632598717340343 | 5628545847547920642735714516774133756704485428181426817830754268884903212337782156909639302101906931670922016903021278615486835261096298118636785922710320 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.84037255,
-0.38652564,
-0.10689147
],
[
-1.44909015,
-0.81269298,
0.1844104
],
[
-0.233568,
0.0678634,
0.04665623
],
[
-3.02081031,
0.84826636,
0.20000705
],
[
-0.15966778,
1.38016443,
0.12154568
],
[
-1.22895008,
-1.894761... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6635",
"xxMD-CASSCF_malonaldehyde_val_state1_6635",
"xxMD-CASSCF_malonaldehyde_val_state0_6635",
"xxMD-DFT_malonaldehyde_val_6633"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922746955094191948037223 | 4922746955094191948037223909259546128137510538264167830525931149286400123472728222549912102709523284338811433713974824323385061479350325424207835042069225 | 2025-04-16T15:42:34 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.719243 | [
[
-1.36833423,
0.15920564,
0.33803007
],
[
-0.12269363,
-2.16174453,
0.21736837
],
[
-2.12305561,
-0.14456428,
0.09421298
],
[
0.97433323,
-0.25549999,
-0.23080211
],
[
1.18970405,
0.24267212,
-0.54103916
],
[
0.84114735,
0.1725... | [] | null | null | null | null | null | null | 3.775243 | 1.655334 | null | CO_8590857132974908287244412 | 8590857132974908287244412885956575725107719984802852950567655156903693172103687670562582327943081267013462928867756106861161103792085317633912117826485855 | 8321063266487188826015887319108685592081055101607118203139963478314244704419147902933902715271424413895640806623255305998012839411686944771202378551097495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.45845843,
-1.20066743,
0.256226
],
[
-1.17541504,
-0.665736,
0.39740792
],
[
-1.13955738,
0.68414587,
0.8035885
],
[
-2.57176815,
1.30014625,
1.03219903
],
[
-3.85210796,
-0.04957968,
0.9521394
],
[
-2.9699047,
-2.09903168,... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state2_5318",
"xxMD-CASSCF_dithiophene_val_state1_5318",
"xxMD-CASSCF_dithiophene_val_state0_5318",
"xxMD-DFT_dithiophene_val_5318"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922329936755784322462769 | 4922329936755784322462769729981110708287005105622108985615378238185215895878289631679036589862153094859602340572761994877779295931553249065130954151617116 | 2025-04-16T21:37:22 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,052.886956 | [
[
-0.17173618,
2.80214603,
0.95112188
],
[
-0.2131711,
-2.69843925,
-0.44488388
],
[
-1.19206325,
0.35425451,
0.7306084
],
[
0.77649809,
-0.23530855,
-0.18695715
],
[
0.05879745,
-0.36607714,
-0.24423054
],
[
-0.09915339,
-1.856... | [] | null | null | null | null | null | null | 2.964144 | 1.500889 | null | CO_1126493108812073180458127 | 11264931088120731804581271322064532685326045262194423105040068068284695486675259096538647925480855258773887476326126403250142324657324234932103994452374687 | 5470160376628579118993519289371584867202484710089306884299717811346738349473166772370783321365641615956692703151784270824511062442824220485196076426005936 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4773132,
-1.28377299,
0.34453695
],
[
-1.24393861,
-0.69844077,
0.45706663
],
[
-1.1857989,
0.68910597,
0.75278814
],
[
-2.52846892,
1.22711985,
1.12170588
],
[
-3.79535209,
0.00317337,
0.88199631
],
[
-3.03535573,
-2.09100... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_2126",
"xxMD-CASSCF_dithiophene_val_state0_2126",
"xxMD-CASSCF_dithiophene_val_state2_2126",
"xxMD-DFT_dithiophene_val_2126"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922550102694755872753506 | 4922550102694755872753506952371575156682020253842409873486124734422129836692051768645935730791594098431036609545788251741325548705764250127506498829606382 | 2025-04-16T21:51:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,469.680596 | [
[
1.13780439,
0.28459199,
-0.38007401
],
[
0.32180681,
0.38418417,
1.54738931
],
[
0.65855552,
2.37085017,
0.48454927
],
[
0.38685299,
-0.39711481,
-0.40172551
],
[
-0.39372466,
0.2837364,
1.01822822
],
[
1.617067,
-3.52137019,
... | [] | null | null | null | null | null | null | 8.235556 | 1.94115 | null | CO_1687234270134481739526599 | 1687234270134481739526599225797108120221201873833893299237175384859374226950490445360034106912439823711630575305702959471107980833920569517691927178323331 | 3989222826465878367413555910842774810436022278501499118218216018213747640801597988240121251931885876593741026197616064084929293227818282549809151891975793 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.10810848,
3.1538023,
-1.92433491
],
[
-4.4027747,
2.04773253,
-2.54819472
],
[
-3.15764318,
1.60272039,
-2.12431742
],
[
-2.49874348,
2.52440392,
-1.16042032
],
[
-3.19926714,
3.62895136,
-0.69054537
],
[
-4.55721818,
4.090... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_624",
"xxMD-CASSCF_azobenzene_val_state1_624",
"xxMD-CASSCF_azobenzene_val_state0_624",
"xxMD-DFT_azobenzene_val_624"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4922414408007878457177101 | 492241440800787845717710152871111035825005730133243277817072352061586060015518838884895688035340246708021253662813598089228171679647483461845521063119657 | 2025-04-16T18:29:13 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,227.29496 | [
[
-0.25021115,
3.52203346,
-0.44181623
],
[
2.09754064,
2.14564403,
-0.31696733
],
[
-2.20657236,
0.93154591,
0.57584352
],
[
1.36628637,
-1.88313949,
0.15125478
],
[
-0.16845054,
-2.65655959,
1.53339111
],
[
-1.01049083,
-1.440... | [] | null | null | null | null | null | null | 3.558444 | 2.341507 | null | CO_1212957462828412565410612 | 12129574628284125654106129116242008222967231424935487262851488717331813212282968187410736108601382219720896218368963262426006706634196268254372213645313906 | 8835865228849754554592396371226547879249427367327615181295143193830436014397853064970048724159544364716322712195843727550597632206316728642793464842085137 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8210869,
-0.39161747,
0.07471419
],
[
-1.41932738,
-0.80249091,
0.07111762
],
[
-0.21897434,
0.00856348,
0.03412931
],
[
-3.21847885,
0.83957319,
-0.012321
],
[
-0.06356035,
1.42093402,
0.28091866
],
[
-0.85718461,
-1.59709... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4446",
"xxMD-CASSCF_malonaldehyde_val_state1_4446",
"xxMD-CASSCF_malonaldehyde_val_state0_4446",
"xxMD-DFT_malonaldehyde_val_4446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924349283724052898893698 | 4924349283724052898893698794882193196300442972174125929418889800954274756239793770975945737868678148784419174324678217398915080646752425803041978759347010 | 2025-04-16T17:18:32 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,602.635237 | [
[
-0.19185791,
-0.3584867,
-0.01714112
],
[
-1.30742084,
-0.34700788,
-1.54222097
],
[
1.82670909,
0.714187,
-0.36445739
],
[
-0.2992429,
0.93923469,
1.76376081
],
[
0.25947784,
-0.87202453,
1.23385075
],
[
0.77319115,
1.7924134... | [] | null | null | null | null | null | null | 3.501931 | 1.629866 | null | CO_1124691308777650884838179 | 1124691308777650884838179663433736902493127747815043121461820385741489108321515671332077167567700534520394433697325878649834354886175511438083553447443699 | 1851097261954157045153542669094427844421057171321226133888953748393860950850897973002106734885925236674345504332636918453390869547019547789200244433312613 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.20493018,
0.42618562,
-3.15959357
],
[
0.15353446,
0.66019584,
-1.78560996
],
[
0.84819537,
1.84239744,
-1.41359951
],
[
1.26997035,
2.75531052,
-2.53400647
],
[
0.86531778,
2.57189817,
-3.85408163
],
[
0.2367731,
1.3199695... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_940",
"xxMD-CASSCF_stilbene_val_state1_940",
"xxMD-CASSCF_stilbene_val_state0_940",
"xxMD-DFT_stilbene_val_940"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924102343096192449735121 | 4924102343096192449735121692662149299475773978321641930194479140225098695954979587474643170739267934815132096553725006409330548601285856852246948326209346 | 2025-04-16T21:27:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,477.231554 | [
[
-1.73611444,
-3.19985192,
-0.93559332
],
[
-1.02597775,
-0.1059298,
-1.06080346
],
[
-0.43627013,
-0.06305729,
1.03388363
],
[
2.48013227,
-0.61599645,
-1.94975038
],
[
-1.45807314,
0.50964116,
0.82852405
],
[
1.703592,
1.3299... | [] | null | null | null | null | null | null | 3.758787 | 1.350415 | null | CO_6026378033179437089845900 | 6026378033179437089845900039210770909258385432071429188965544345752485157729096779015669117257519909433091990505665704786425333887217257713252439918260598 | 8576910486977943664681605480889819077176758600869833659683304610911287498515405645904460878177894194171288435133960541823215075668632808016341667206319264 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.58755664,
2.70024278,
-0.80431217
],
[
-4.95100469,
1.70965727,
-1.70367047
],
[
-3.63678613,
1.85206674,
-2.06195733
],
[
-2.97852836,
2.83040024,
-1.24930954
],
[
-3.48681476,
3.69317144,
-0.40137774
],
[
-4.91541735,
3.6... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_259",
"xxMD-CASSCF_azobenzene_val_state1_259",
"xxMD-CASSCF_azobenzene_val_state0_259",
"xxMD-DFT_azobenzene_val_259"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924003682221921250212485 | 4924003682221921250212485197458991676433067907483781512571706191819194807546281062188797824396533409408655507959051084775511762473707185252632921569247418 | 2025-04-16T18:26:51 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.737421 | [
[
1.3566836,
-0.42982376,
-0.5210286
],
[
0.53735483,
0.89581621,
0.76036583
],
[
2.4022551,
-1.30539543,
-0.38471325
],
[
-0.57405311,
0.88551532,
0.2643249
],
[
-0.51921992,
-0.04071747,
0.03645078
],
[
-0.53738287,
-0.0735547... | [] | null | null | null | null | null | null | 3.880991 | 1.612324 | null | CO_7371290980780544612816547 | 7371290980780544612816547383777733632445653835693379219247850241688095355167155131932768660897276879593335279235989095739776638098307111139748461929382492 | 3619821710366928773137492303419963030575354034310249931852262215061472600473440023060962318395528619733273653041169214488248059863462522999264274724666184 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.56486196,
-1.22268917,
0.50407303
],
[
-1.27056861,
-0.73047165,
0.35109508
],
[
-1.16602686,
0.71261167,
0.65902909
],
[
-2.47031215,
1.26191885,
1.00775838
],
[
-3.77666556,
0.03108944,
0.93088179
],
[
-2.72760364,
-2.245... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_2051",
"xxMD-CASSCF_dithiophene_val_state0_2051",
"xxMD-CASSCF_dithiophene_val_state2_2051",
"xxMD-DFT_dithiophene_val_2051"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924846960687854251196120 | 4924846960687854251196120820435925020457825024670162735576649006857913332439664792279089489227528603953234099427011252155610493176889104337310153996118640 | 2025-04-16T22:03:29 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,223.549655 | [
[
2.26266424,
1.97473144,
-0.61773283
],
[
-1.06437416,
0.52575503,
0.13508123
],
[
2.1539067,
0.80199096,
0.50797439
],
[
3.40378352,
1.37881909,
3.44306335
],
[
-1.36618587,
-1.09652953,
-0.04524556
],
[
-0.31881362,
0.5473605... | [] | null | null | null | null | null | null | 5.034041 | 2.508025 | null | CO_6957331775252126455530852 | 6957331775252126455530852164778031214216602022275280643382486316330980162725873264509236847073677161644276514316596229030299869800723425950052526951825002 | 10807300459200656663902717752225012389793964354612678921978694692913360206838083448425592062030090193190404904578312290704460030611152176667592825403837206 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.78383931,
-0.3083316,
0.20695732
],
[
-1.38796019,
-0.71197747,
-0.01282127
],
[
-0.2082734,
-0.01344352,
0.01904752
],
[
-3.50044684,
0.88901498,
0.05867095
],
[
0.33908892,
1.29109439,
0.06902575
],
[
-1.18679931,
-1.8006... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_6873",
"xxMD-CASSCF_malonaldehyde_val_state1_6873",
"xxMD-CASSCF_malonaldehyde_val_state0_6873",
"xxMD-DFT_malonaldehyde_val_6871"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924053093621857187610701 | 492405309362185718761070165337306380458225788100919394488746193892690382295318469056101743716988748676260414405291164125638609902212386068779650521700656 | 2025-04-16T18:52:57 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,055.743852 | [
[
0.91937133,
2.63745632,
0.97816169
],
[
-3.98841824,
-0.71587863,
-0.73691579
],
[
-1.87422058,
1.90189016,
0.25867804
],
[
1.25818995,
1.21751113,
-1.32157209
],
[
0.41880011,
-0.12200454,
-0.14763877
],
[
0.14044198,
-1.2450... | [] | null | null | null | null | null | null | 4.118617 | 1.782883 | null | CO_4372947937708617452325320 | 4372947937708617452325320684911054326672874825296154435343809781692637435425037383014909919741454092048801245447546836858743494924924218854866366311051848 | 5499938541825656613256127249494715004585419924870551956768121503012151736707833270189922602025506060828806715053736074468263660548707493155416375405798400 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47902072,
-1.34529517,
0.46722519
],
[
-1.19280102,
-0.7360221,
0.74006107
],
[
-1.1617912,
0.65645842,
0.74739811
],
[
-2.58471205,
1.23525403,
0.84186284
],
[
-3.82036928,
-0.0621277,
0.64820034
],
[
-2.90971647,
-2.26456... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state1_3486",
"xxMD-CASSCF_dithiophene_val_state0_3486",
"xxMD-CASSCF_dithiophene_val_state2_3486",
"xxMD-DFT_dithiophene_val_3486"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4924044565888738034418558 | 4924044565888738034418558846873943996819038169021647093221717405899659423937981848788524135855033160768571870045605252560278075783610454284916735567693646 | 2025-04-16T19:49:39 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -32,053.047694 | [
[
1.39901881,
1.77874806,
0.00915416
],
[
0.66394877,
-1.97187922,
0.25701434
],
[
-0.40099064,
1.52425006,
-0.09215339
],
[
0.32548648,
1.1638202,
0.37114027
],
[
-2.84954159,
0.54618138,
-0.13634119
],
[
-0.8099861,
-3.4570651... | [] | null | null | null | null | null | null | 3.550782 | 1.627106 | null | CO_1228778331892516966660023 | 12287783318925169666600238449079917829201324759122972341692804104182913482199534568526654028017203374656634988074362740530452248612879697010517502175376728 | 7920623948980981587907252253420177931536407347450153255876060618087772130935605567780146925578239921011904249358475775224217915180306845557331690834892498 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.54131797,
-1.21817249,
0.60260101
],
[
-1.29843825,
-0.71997744,
0.6502113
],
[
-1.29997232,
0.70013669,
0.7405525
],
[
-2.62020314,
1.24237339,
0.66644674
],
[
-3.72605699,
-0.05722505,
0.70417893
],
[
-2.83824492,
-2.1208... | [
false,
false,
false
] | C10H8S2 | C5H4S | A5B4C | [
"C",
"H",
"S"
] | [
0.5,
0.4,
0.1
] | [
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_dithiophene_val_state2_5879",
"xxMD-CASSCF_dithiophene_val_state1_5879",
"xxMD-CASSCF_dithiophene_val_state0_5879",
"xxMD-DFT_dithiophene_val_5879"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921702234501074616755239 | 4921702234501074616755239158360341453684568933394189126129057499321663096649181474482961104731126078054118431622897457834276401363227711232385772075220458 | 2025-04-16T18:46:38 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -14,604.224221 | [
[
-0.53181778,
0.20680105,
-2.38193274
],
[
1.06602381,
0.39868357,
1.624272
],
[
-1.46549594,
-1.0624107,
-2.06719117
],
[
-2.89124447,
1.90099434,
0.480923
],
[
0.81718485,
0.06824102,
0.36693199
],
[
-0.00138458,
-1.05368254,... | [] | null | null | null | null | null | null | 4.108917 | 1.799779 | null | CO_3576531366413430546775222 | 357653136641343054677522262297128176264779995751567384676475972599863235151804012930998517831122576361813199172152220100126759991656478551251892026736670 | 8047179137277064808808483686332074693075813615871874836620621171693099066314796588422924388776260304252396398338364091084988034140944087700492344553791867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00118446,
0.63023154,
-3.07203995
],
[
0.36580911,
0.78748563,
-1.82734743
],
[
1.1460121,
1.89509456,
-1.3634365
],
[
1.65968867,
2.74318014,
-2.35948174
],
[
1.23542624,
2.57431966,
-3.7103884
],
[
0.42772127,
1.56683578,... | [
false,
false,
false
] | C14H12 | C7H6 | A7B6 | [
"C",
"H"
] | [
0.5384615384615384,
0.46153846153846156
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26 | 2 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_stilbene_val_state2_1082",
"xxMD-CASSCF_stilbene_val_state1_1082",
"xxMD-CASSCF_stilbene_val_state0_1082",
"xxMD-DFT_stilbene_val_1082"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921477265310798502027312 | 4921477265310798502027312958485847155153297900007130245340619056208338315526936965943010392896873437079365141070456776757224932191950519766681161553457062 | 2025-04-16T21:13:01 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,222.683789 | [
[
-0.52650657,
-5.29892592,
-1.84437646
],
[
-0.16878889,
-0.32744993,
0.18402732
],
[
-0.78870857,
-1.19507961,
0.58517941
],
[
-1.0206508,
3.76468448,
0.86216355
],
[
2.06875023,
0.18565428,
-2.07672169
],
[
-0.23764809,
0.172... | [] | null | null | null | null | null | null | 5.635384 | 2.261244 | null | CO_7221378134779784182970467 | 7221378134779784182970467029046845732773951871042833249376554049513401846259171845712028987166173015749250449331563222796355347761261773167376077713805477 | 8468079713873988998499781650614351747872562623591087765228749483017552776530611483651981955439393920487283914808912225695923360013872069394995004173755808 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.70554646,
-0.30434103,
0.01349491
],
[
-1.3972379,
-0.7578091,
-0.09210557
],
[
-0.23617233,
0.04425142,
0.353918
],
[
-3.12225493,
0.87507416,
0.20163539
],
[
-0.19936393,
1.27357948,
-0.03604721
],
[
-1.19091514,
-1.79573... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_1071",
"xxMD-CASSCF_malonaldehyde_val_state1_1071",
"xxMD-CASSCF_malonaldehyde_val_state0_1071",
"xxMD-DFT_malonaldehyde_val_1071"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921170526361097340225092 | 4921170526361097340225092544599829674313967219523745314713256345138591219512042136219668697894518054114286439685279813436272856731583745405750785667420627 | 2025-04-16T20:11:56 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,222.505375 | [
[
1.14981402,
-4.56487018,
-0.04076238
],
[
0.80195444,
-2.48420711,
-1.46333483
],
[
0.86380262,
0.25499552,
0.02777837
],
[
2.95207587,
2.5317736,
-1.49327461
],
[
-0.53591397,
-0.03357927,
0.20009814
],
[
-0.89827019,
2.05719... | [] | null | null | null | null | null | null | 4.707629 | 2.484444 | null | CO_3706433692833507463501856 | 3706433692833507463501856605363928997322265057823529464284167572534276066323714995437477846509719548385039513988316119796318500047990457917180346764803825 | 12955125436006352867991238750201632237253140446709816257842097613537938164766586710630711728952033985921741909806036418219936929322541406731037663578411031 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.86566186,
-0.32332479,
0.0602742
],
[
-1.43469849,
-0.62017828,
0.04993924
],
[
-0.19101673,
-0.00122365,
0.05550745
],
[
-3.33778583,
0.85820564,
0.07948372
],
[
0.20331197,
1.29602376,
0.2397108
],
[
-1.10889972,
-1.80514... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_3385",
"xxMD-CASSCF_malonaldehyde_val_state1_3385",
"xxMD-CASSCF_malonaldehyde_val_state0_3385",
"xxMD-DFT_malonaldehyde_val_3385"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921995210903981180406046 | 4921995210903981180406046995439349828042538282830707204393697484073239480017599263382803928524234421780897837485893767610053256248452243428963159875268901 | 2025-04-16T20:14:25 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -15,475.579077 | [
[
0.83612808,
-1.77045142,
0.7406584
],
[
-0.22832589,
1.53617394,
-0.58091279
],
[
-1.15132658,
-0.76571351,
0.99659824
],
[
1.21841553,
-0.88806188,
-1.76817955
],
[
-0.11860667,
1.25342462,
1.60311569
],
[
-1.04026774,
-0.592... | [] | null | null | null | null | null | null | 3.863338 | 1.57466 | null | CO_4274694088354085156630632 | 4274694088354085156630632571012400518384311893832555967951455051091808872870818345660310986429026474843040531558566515560775479214406443623854659395795811 | 3464471213024855593039914323356584501721003588650570342136415252889398243882897396370370163090595043186448187445095323649704233610826484273862478427720929 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.2552821,
3.68600171,
-2.48682982
],
[
-5.01511808,
2.27368313,
-2.69081024
],
[
-4.1859626,
1.57893927,
-1.85155557
],
[
-4.05779455,
2.19758029,
-0.53479396
],
[
-4.00535952,
3.55772227,
-0.48514919
],
[
-4.58751542,
4.362... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_azobenzene_val_state2_1869",
"xxMD-CASSCF_azobenzene_val_state1_1869",
"xxMD-CASSCF_azobenzene_val_state0_1869",
"xxMD-DFT_azobenzene_val_1867"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921184478105416648600347 | 4921184478105416648600347385660488398796039083610117388266223881632792804163915207012418552507698677897288487010794923397700745928498425640624353711301165 | 2025-04-16T21:28:46 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,225.42953 | [
[
-0.37085515,
-1.79978614,
0.75771061
],
[
0.53854757,
0.53574912,
0.18322153
],
[
-1.83013844,
-1.7395657,
-0.17815891
],
[
0.16973427,
0.08430216,
0.15825242
],
[
1.05502737,
0.26397761,
0.28122799
],
[
0.02966198,
1.47062983... | [] | null | null | null | null | null | null | 2.531252 | 1.259459 | null | CO_1115850972203585861912779 | 11158509722035858619127796405150075082284059024071984340907507796969160415865803053852044106074770159582443445804916401623638258349268596149743431182874233 | 9441364563562655073640096657268734277222352568099712479253590853662114518512023215226193335358367434775979695634924447089758003245641016257506276594388343 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.63546318,
-0.2685905,
0.25519177
],
[
-1.41676488,
-0.85794048,
0.04842435
],
[
-0.23511262,
0.11673493,
-0.26860598
],
[
-3.14413938,
0.8833431,
-0.15400512
],
[
-0.30785024,
1.28193064,
0.38799611
],
[
-1.30363369,
-1.968... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4642",
"xxMD-CASSCF_malonaldehyde_val_state1_4642",
"xxMD-CASSCF_malonaldehyde_val_state0_4642",
"xxMD-DFT_malonaldehyde_val_4642"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4925801042080189845033740 | 4925801042080189845033740002993983117659775884186990559367131123094727779345093281773041703901951821158264549936903570966854656264818886950199178128145329 | 2025-04-16T22:04:30 | DS_e0nl35x6dl85_0 | 1 | OpenMolcas 22.06 | SA-CASSCF | -7,224.92872 | [
[
-2.57198401,
0.7038873,
0.79250369
],
[
0.325771,
-0.77463438,
0.1824674
],
[
0.96086923,
0.65068663,
-0.23477593
],
[
0.57116721,
1.76128021,
0.18426809
],
[
1.00159317,
1.28437428,
0.94284348
],
[
-0.37166733,
-1.02080594,
... | [] | null | null | null | null | null | null | 2.781838 | 1.478708 | null | CO_9827043319321607348340219 | 9827043319321607348340219874206158060990896072031234827468867482675408597168595137676262165296483917234488079370146936661135853665238721378547528470715704 | 12293600351521840690298925099035665768195824946690388412591462062574849188826235967132972375036619649813456180586236497723669140886150118155434619318135961 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.71023131,
-0.32899882,
-0.05462076
],
[
-1.38622678,
-0.75513883,
-0.18394728
],
[
-0.49832553,
0.13179367,
0.44491131
],
[
-2.89336258,
0.78470019,
0.4243723
],
[
-0.18664917,
1.24395121,
-0.22360773
],
[
-0.94297495,
-1.6... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"xxMD-CASSCF_malonaldehyde_val_state2_4205",
"xxMD-CASSCF_malonaldehyde_val_state1_4205",
"xxMD-CASSCF_malonaldehyde_val_state0_4205",
"xxMD-DFT_malonaldehyde_val_4205"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.