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_4941800608288404850560886 | 4941800608288404850560886798825149620379696824658462770290561617813174142074438236008807226485142774839388324173059023803634495153347766428958133619355106 | 2025-04-16T17:23:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,253.024459 | [
[
1.3300207,
-0.0067523,
0.41967695
],
[
-0.95794149,
-1.86276664,
-1.48622875
],
[
-1.34808623,
0.44929118,
-0.65731162
],
[
-0.09280124,
0.54536715,
-0.08159757
],
[
-0.18412227,
0.06721218,
1.56492301
],
[
1.25346862,
0.80708... | [] | null | null | null | null | null | -36.045463 | 2.777783 | 1.743437 | null | CO_7389319070065714091659311 | 7389319070065714091659311555810359041425526285060995739855650751457640596251697534216350480876063636332865075249288345224161977017516647184959630626896344 | 932468936344140156547819482480693185361117202364753342839405434432658412103898139680856000638136300224013847598215650128161637504744922297050955343439392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.86531097,
-0.64669563,
-1.79890411
],
[
-2.03368282,
-0.48319482,
-0.34566176
],
[
-2.8254882,
-0.51436029,
-2.21850297
],
[
-1.15529987,
0.08786554,
-2.1872104
],
[
-1.47813745,
-1.59321634,
-2.30246819
],
[
-1.37414074,
0... | [
false,
false,
false
] | C3H6O | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
] | [
6,
8,
1,
1,
1,
1,
6,
6,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4914"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4944286229619190805593199 | 4944286229619190805593199800798328007447472290309874700263310492124397166642793168984947453184676019220361459413884307326141111623518986966614463592552795 | 2025-04-16T16:01:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,337.395868 | [
[
-0.46331373,
-0.00233176,
0.75183138
],
[
-0.22920547,
0.48855107,
0.03568547
],
[
0.06572594,
-0.6156694,
-0.78601796
],
[
0.40054599,
-0.46930752,
-1.98607261
],
[
0.07730733,
0.78316126,
1.79603866
],
[
-0.06421907,
0.66335... | [] | null | null | null | null | null | -46.732948 | 2.079705 | 0.925955 | null | CO_6840367621715208791377153 | 6840367621715208791377153155050062643535024367458901038153421331117003413372485368139686600600243605551626050595018179754904831555470581376333825794038155 | 12328958575313729404000731203435027597319452876992485075748860798550156851745172374125872518029211305128204066919693086555794865928197016511541919492683389 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.32145122,
-0.1809387,
-0.32512897
],
[
-1.42400759,
0.22600732,
-0.95034355
],
[
-1.20416895,
0.51752505,
-1.84481437
],
[
-0.53744522,
0.19983034,
1.18315766
],
[
-1.17083602,
1.59149526,
1.24446296
],
[
-0.84740637,
-0.62... | [
false,
false,
false
] | C4H6O2 | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
8,
1,
6,
6,
1,
1,
1,
1,
1,
6,
8
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6074"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4940467157976470048820394 | 4940467157976470048820394838416441649341206940925023439844342660712929763557753367309254109396064662783232025193013281450931737406164760021954095504828718 | 2025-04-16T21:29:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,181.120582 | [
[
-0.69435662,
0.09581116,
0.46135098
],
[
-0.85167099,
0.97259759,
1.13702257
],
[
1.85709542,
-1.95430204,
-1.73943647
],
[
-2.47753404,
3.07910381,
1.56459146
],
[
0.79558332,
-1.67922154,
-0.23075038
],
[
0.14207464,
-1.5477... | [] | null | null | null | null | null | -22.071183 | 4.25053 | 2.328787 | null | CO_2478457853010235509360581 | 2478457853010235509360581693798301211941873481753783300436753255636164417318763953480255427022038455066293470767326509590893327219661872766006557719317776 | 3460377356851263208639240921546435163567135044657540755126830706631907646768220330228767783085082393143809343008296068640356484029412311419401487734258289 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.55626763,
0.04132773,
-0.52114565
],
[
1.4143022,
-1.07757894,
-0.72649128
],
[
0.87439844,
0.70180593,
0.26528506
],
[
3.43646262,
-0.44239356,
-0.26114435
],
[
3.16483431,
0.42517041,
0.70291863
],
[
3.55430394,
-1.4890747... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
1,
1,
6,
8,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_3482"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4942063910506210937557232 | 4942063910506210937557232800794081897788884479764552135695959155329620010064434559060705698836230884109304193038079855678017206917231955608185764945469704 | 2025-04-17T17:56:16 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,064.718651 | [
[
-1.02775036,
-3.16190827,
0.66646208
],
[
-1.53772023,
0.56033611,
-1.561016
],
[
2.5654706,
2.60157215,
0.89455392
]
] | [] | null | null | null | null | null | -6.789054 | 3.761654 | 3.138083 | null | CO_8732943583849803204715827 | 8732943583849803204715827347396153575433429493903745521287382234023646895277416663657676062451227300091836393465575205570385839276298525089639733758166430 | 3065704029847810942930170372224183823334664453641878784153665107519880660332390338121877106671828555346491181363087457024269985031001417649877233450323627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.7139409,
1.18297115,
-0.32739781
],
[
4.14618982,
-0.42086773,
0.80994225
],
[
3.3403537,
-0.06395806,
-0.04049661
]
] | [
false,
false,
false
] | CH2 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
1,
1,
6
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_9396"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943282284806319309351781 | 4943282284806319309351781963086097623992262551738458435481854967349304322808775654680224363258250415423214076281341604442123113051879101989023727641934838 | 2025-04-16T15:46:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,198.367424 | [
[
1.14492018,
0.20289481,
-0.18160839
],
[
-5.98068987,
-2.31490702,
-1.01494282
],
[
1.3172584,
2.63486821,
0.61335848
],
[
3.12093916,
-0.44409123,
2.98706285
],
[
-0.30558683,
-0.07052576,
-1.32518809
],
[
-0.30912114,
0.6373... | [] | null | null | null | null | null | -25.600085 | 6.492885 | 2.341881 | null | CO_7139447324540791658936625 | 7139447324540791658936625119972692072708264168694532627491521771649820734098171108465685089254659640247181070463135413750084628733905816696260780425909622 | 6552131508818149228970017446353323618330236742169288764840123598939156991187286647801216214476795174887173796808151783474829799203879795968276774527072444 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.36670833,
0.03648696,
0.17576514
],
[
0.91620397,
-0.04378244,
-0.12066843
],
[
1.5356311,
0.62308857,
0.06316037
],
[
3.25187807,
-0.02688685,
-0.03487635
],
[
4.06496802,
-0.0243291,
0.78248306
],
[
3.08487847,
1.03332048... | [
false,
false,
false
] | C2H5O | C2H5O | A5B2C | [
"C",
"H",
"O"
] | [
0.25,
0.625,
0.125
] | [
6,
8,
1,
6,
1,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6983"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4961582476296707695018253 | 4961582476296707695018253736192394043176775868142117199917047235932645134232330374378363899947429473427409642052121163241566236196863312303978672200252822 | 2025-04-16T18:55:55 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,454.948542 | [
[
-2.50946866,
0.50836198,
3.34482378
],
[
0.6159625,
-1.33763379,
-3.16580959
],
[
0.85252142,
-0.10191686,
0.16025315
],
[
-1.94905799,
5.23845633,
0.50759778
],
[
1.17667426,
1.99038361,
0.84210022
],
[
2.00615632,
-3.2085235... | [] | null | null | null | null | null | -62.144369 | 5.6123 | 2.475024 | null | CO_1240148243021560035480724 | 12401482430215600354807243576583043326515416369635190145913490880335039504497635766072021527841431000284356152286985334967304465132808220481624549636111947 | 1091586120206900121977233015745872905897370785697030082652697383165209596990226790823115440189650945992376692090914885523517622512345805067090029897012056 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.06673174,
-0.38395372,
1.40695556
],
[
1.29269934,
0.24425981,
2.46716973
],
[
0.39514194,
-1.29470634,
1.4500289
],
[
2.29811189,
1.28522441,
-1.68309917
],
[
1.09528166,
0.06523914,
0.13043776
],
[
1.38111939,
2.34011343,
... | [
false,
false,
false
] | C6H9O2 | C6H9O2 | A9B6C2 | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.11764705882352941
] | [
6,
8,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9167"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4972128448975059239356036 | 4972128448975059239356036403257998185753886925173545672542765723198604144692165810611140615500371850488620629710301351871123485720649739854805509366770369 | 2025-04-16T18:22:11 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,222.491562 | [
[
0.33993373,
-1.21166155,
3.57218257
],
[
2.5312801,
-0.40194772,
-0.4972342
],
[
-1.08030441,
1.09015076,
-0.78656433
],
[
1.5666004,
2.97764739,
-4.6359257
],
[
0.08448007,
-0.84334274,
3.75565367
],
[
-1.65829538,
-2.1411414... | [] | null | null | null | null | null | -21.273409 | 5.728213 | 3.357321 | null | CO_9378537157188919516373621 | 9378537157188919516373621098054959834458511047691814786768603766374061591066507817047084394563704413961253565361722217361872862553438007015176521733352948 | 8781273443172109976982673420898652230187303129125938436047136229725692665522980029508163469553570991028295374135887377593098117575493836172731971334157707 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.76301748,
-0.22357878,
-0.38753251
],
[
-0.72681747,
0.49350563,
-1.61125608
],
[
0.08834048,
-0.00807069,
-1.92720246
],
[
4.8899563,
-0.38302452,
1.79848151
],
[
5.05170094,
0.09697098,
0.64422351
],
[
4.18979142,
-1.1655... | [
false,
false,
false
] | CH3O3 | CH3O3 | A3B3C | [
"C",
"H",
"O"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
8,
8,
1,
6,
8,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8894"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4971121199083911889468715 | 4971121199083911889468715823634344237700823138702428372284605433001336339360448182404216972575380611339453189013345083893847859750957783375505596999850019 | 2025-04-16T16:30:42 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,182.156892 | [
[
0.84438094,
-7.15477859,
0.36875449
],
[
2.76721313,
1.57989344,
-0.04922736
],
[
0.35795296,
1.81450458,
-2.00462372
],
[
-0.87863177,
0.53575115,
-0.41884099
],
[
-3.48197764,
2.28795707,
3.24724425
],
[
-0.1601965,
0.598900... | [] | null | null | null | null | null | -23.107493 | 7.213863 | 3.032933 | null | CO_8713779248615556560514243 | 8713779248615556560514243770267672438226377204577580251915839442619101777681751574890654515168823440196310304541758604836158586657599544965504077978055868 | 3687241384932019279629832146003254234576652735710536019582058191584703970322923685646620148239999387640045623399698659206660745218713983145235740066286664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.48920112,
0.69743742,
0.2333665
],
[
0.01243922,
-0.32037766,
0.08223112
],
[
1.51974668,
0.36483384,
1.40611082
],
[
-0.5205908,
0.34614338,
-0.34997025
],
[
2.58899246,
-0.21796704,
-0.37626491
],
[
2.39199605,
-1.15242443... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
8,
1,
1,
6,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1666"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4978526023561262063041671 | 497852602356126206304167195417896870707797830264627939560986435717340004932927376621702107368430732877988007120897878319508000140860906597460629297926035 | 2025-04-16T22:04:30 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,220.677819 | [
[
-0.10502382,
1.17788357,
3.52364057
],
[
0.08358907,
-1.21291046,
-3.83246971
],
[
0.02485012,
-0.36516162,
-1.64050681
],
[
-0.00236911,
0.40041307,
1.94915037
],
[
-2.55080817,
1.24942891,
0.93706778
],
[
1.58149521,
-0.6105... | [] | null | null | null | null | null | -31.134702 | 4.020692 | 2.270309 | null | CO_4524320923134926248200805 | 4524320923134926248200805749156248016261729926811801668216118964787626281979129447221615069231334433887276134634846736189249667620573790219025151386447693 | 11135354300077442239766250998592657733445090948981700059959618404318386120227944928016592057820877879579269656008961490735635660191741083480698555476158115 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.47593949,
-0.5514349,
-0.77102786
],
[
-2.50073873,
-0.18544944,
0.40625893
],
[
-2.5592909,
-0.67579397,
-1.79354789
],
[
-2.5601652,
-0.03688916,
1.42043272
],
[
5.73493173,
0.60522806,
-0.1362744
],
[
6.61013904,
0.03548... | [
false,
false,
false
] | C3H4O | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
6,
6,
1,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6404"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4978075746669652143873149 | 4978075746669652143873149163483443023870105829979193257230931193672958088834420148691295531561319971612650548795278347783636110755724319251881789909755971 | 2025-04-16T15:44:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,153.96556 | [
[
-7.26917551,
2.23805298,
1.49758805
],
[
-9.36929982,
4.36161559,
1.92487045
],
[
2.13105131,
-1.60077665,
-2.42994976
],
[
15.03885022,
-2.81017976,
2.21627524
],
[
0.02377864,
0.18078717,
-1.17785271
],
[
-0.55520484,
-2.369... | [] | null | null | null | null | null | -21.330589 | 15.458849 | 6.948612 | null | CO_7639976994053582311940024 | 7639976994053582311940024290479562954073906597383463713527526511929160316870476808924289952841792746758350791317382226010303529317551631841431020220374859 | 23111415730232690185979255050239382126952982287698871910183247165144883436389650623864027451083590932412605446668177217737412604023436710050531437489489 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.29866393,
0.40258862,
-0.04218649
],
[
1.44385458,
0.05128767,
0.04630916
],
[
2.45067296,
-0.68008144,
-1.04588062
],
[
2.49009806,
-0.44972437,
-0.03670065
],
[
-0.47060338,
0.40790647,
0.76188764
],
[
3.24814698,
0.222702... | [
false,
false,
false
] | C3H3 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
1,
6,
1,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_3370"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4980094332485180365774246 | 4980094332485180365774246021620181683338022120645420583409341968758112398650544156088502362011224038376480792700545614206869444238777717686465189752581595 | 2025-04-16T16:33:27 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,197.614915 | [
[
0.63466805,
3.31412122,
2.66362809
],
[
0.48119327,
-1.82545881,
0.00149899
],
[
-0.1527739,
-1.04893063,
-0.30151804
],
[
-0.94854567,
0.29443244,
-1.90837208
],
[
-0.64887967,
-0.51877857,
-0.35927592
],
[
4.64509664,
9.8582... | [] | null | null | null | null | null | -21.789738 | 11.856802 | 4.863799 | null | CO_6294392794931728563495145 | 6294392794931728563495145997651883887858889531605237616294902646576652893143801710286882298213545054966701270847178112182881325616324315090282061596029343 | 1161110838708754254108897835666862372896879562367409520087851048242270143073366884676386854435749573693623856339858799029447368067817125739764617757047757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.38276763,
-0.71038708,
0.05455928
],
[
0.77124734,
0.65598197,
-0.07472712
],
[
-0.71031415,
-0.69051081,
0.13317664
],
[
1.04895556,
-1.2368572,
0.85176585
],
[
0.20647679,
1.34997944,
0.32695591
],
[
3.49116436,
0.43249784... | [
false,
false,
false
] | C3H3O | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
8,
1,
1,
1,
6,
6
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1605"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007303501307581729538176 | 1007303501307581729538176501075475500028492197866681418058054172878059574414765069665119237566624439869030253252156292975662520475888253452880194217030964 | 2025-04-16T21:27:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,144.817347 | [
[
1.09739137,
-0.70447362,
2.1713908
],
[
0.35743399,
7.39236009,
-7.0257784
],
[
-0.08259978,
0.38722169,
-0.04307356
],
[
0.00158911,
0.00064185,
-0.00039556
],
[
-1.37381469,
-7.07575001,
4.89785672
]
] | [] | null | null | null | null | null | -13.203827 | 10.20472 | 4.370427 | null | CO_1958156876071641795891078 | 1958156876071641795891078392420714702679576444248417637799764039311024642301500772244052990599458443709058540301241907532376562888685795906635357905436797 | 7500456560493594865927945590911543918611371975905917510435277430426194356819316451202234519928981612936642134897168182567661936461620205767816893512440169 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.68308016,
0.65513132,
-1.66740804
],
[
1.51107355,
-0.6510259,
1.10842405
],
[
0.41844671,
1.71076862,
-1.42038625
],
[
-3.31546963,
-2.99569752,
1.45657362
],
[
1.54725316,
0.31988922,
0.18791813
]
] | [
false,
false,
false
] | C2H2O | C2H2O | A2B2C | [
"C",
"H",
"O"
] | [
0.4,
0.4,
0.2
] | [
6,
8,
1,
1,
6
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_491"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007521398788786822903369 | 10075213987887868229033697775407663065529026720404832464568833839284445584289819443458430074585866726981546778576973402065698328744068123780670216013531929 | 2025-04-16T18:47:35 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,221.945512 | [
[
-4.31493648,
2.80677763,
1.15191869
],
[
-1.62266717,
-0.20083208,
1.31966274
],
[
1.24709739,
1.19496149,
0.53597038
],
[
-0.40531655,
-3.29967335,
1.28142732
],
[
0.11489585,
1.13524733,
-1.50303397
],
[
1.09445447,
-0.63478... | [] | null | null | null | null | null | -34.438782 | 6.161727 | 2.608186 | null | CO_4110620376904119435762491 | 4110620376904119435762491100515510204288826269296095255197073861495135619638652731222256909192163166736471758714864333319041718656384171353860351444612571 | 8069167855609411710998404891147622987510937274559478552638934062907719137073852228020628855806264565190870024042569277216402155485249195204117123824239800 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.31082429,
-0.10687832,
0.67664831
],
[
0.26287237,
-0.07898204,
-0.51307144
],
[
0.97596209,
-1.05941764,
1.19240599
],
[
1.1691824,
1.07644495,
1.02728165
],
[
0.1670916,
0.9680023,
-0.66068618
],
[
-0.81803159,
-0.30321741... | [
false,
false,
false
] | C3H7 | C3H7 | A7B3 | [
"C",
"H"
] | [
0.3,
0.7
] | [
6,
6,
1,
1,
1,
1,
1,
6,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_7610"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007581530250281476137947 | 10075815302502814761379471448453263004014710840351897133725743630390990385108535286015883752814858101078532883511282347849822073315495534295079508161203990 | 2025-04-16T20:11:56 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,215.331532 | [
[
-0.74478914,
-4.86152312,
-3.20723983
],
[
-3.82879733,
5.29027672,
3.03517683
],
[
0.21841052,
1.13845746,
-1.46684336
],
[
7.93650841,
0.19591521,
0.3339843
],
[
1.01195781,
-0.12412548,
1.5605757
],
[
-1.9207267,
0.10044357... | [] | null | null | null | null | null | -25.788415 | 7.945948 | 3.948071 | null | CO_7149421361555752088473684 | 7149421361555752088473684600494189719773226626665669333257832893866926204709064854110173140925403306297270565696302230271522469659544854187073991515939355 | 9875882717857045748273914228500800257512672612946068747763178345680971246938056741858046251892881696020614432586499052339937277507332293219594022433549113 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.26929086,
-0.48324244,
-0.42115901
],
[
0.93888547,
0.37867628,
0.25697153
],
[
3.0602066,
0.74910356,
0.19785084
],
[
2.59701317,
-0.81971501,
-0.14587091
],
[
3.68273042,
0.94842254,
1.02390699
],
[
3.50407865,
-1.16715853... | [
false,
false,
false
] | C3H4O | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
6,
8,
6,
6,
1,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7601"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007602405668980684326079 | 10076024056689806843260797690359647199924256544744235989538753675236279337652773591069207661647696754461812660596637353003615145002287457808043112725448802 | 2025-04-16T21:28:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,227.887577 | [
[
0.87864386,
-2.80097266,
-0.20655873
],
[
2.10530642,
2.3061994,
-2.44212111
],
[
-1.820801,
-0.78208067,
1.02549999
],
[
0.31595416,
-0.32419899,
1.54717071
],
[
1.19083016,
4.8163904,
1.14980929
],
[
-2.1243116,
-2.12901519,... | [] | null | null | null | null | null | -25.647972 | 5.092912 | 2.788954 | null | CO_1224398386264876194369020 | 12243983862648761943690209905220027822753247289347732188500061096854254219002331041377939815993087553351747437051943607347024404433383415717497605816930357 | 11491246504632680006112447982607590160717992599322804031605290266479860363210268960094300822469616451994757240524359120058631854566382708118032793815642115 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0518843,
0.3571756,
-0.50816961
],
[
0.22307289,
-0.52324404,
0.38822032
],
[
3.06495788,
1.22328277,
-0.97775751
],
[
0.61517703,
-0.2394892,
1.21430187
],
[
2.66755081,
0.09045847,
-0.62077203
],
[
3.82118055,
0.16219385,
... | [
false,
false,
false
] | C2H4O2 | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
6,
8,
1,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6172"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007603099402442403785229 | 10076030994024424037852298290647379970354995499199396633793661881396308857075664716783909971275859604590190322817990263604170596718349059025022997818432165 | 2025-04-16T16:51:12 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,200.395184 | [
[
-0.25470121,
0.65426887,
-1.56813207
],
[
0.00107712,
-0.44476997,
0.09444603
],
[
0.06977186,
0.28947985,
1.00552545
],
[
-0.13056244,
-0.45188627,
0.36485315
],
[
-0.65087713,
0.79708295,
-1.21307802
],
[
0.07594007,
-0.2213... | [] | null | null | null | null | null | -27.627845 | 1.718132 | 0.918049 | null | CO_5800594222593738301986296 | 5800594222593738301986296873158828084561203277765680271959302864319884962080716404437537864728881447033381918369203147164732921243710946421972137570612343 | 6386047864515745325349655746764513339919440880880383232899390919186630302537762698502230057121074615306596970013149205174892704036940677930358374438470331 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.61308972,
0.18166939,
-0.35086486
],
[
1.25380116,
-0.62034881,
-0.68415335
],
[
0.90228998,
0.74651184,
0.50252988
],
[
0.20323424,
0.81243657,
-1.16538707
],
[
3.65037255,
-0.10120501,
0.80022529
],
[
3.70065886,
-0.115416... | [
false,
false,
false
] | C2H5O | C2H5O | A5B2C | [
"C",
"H",
"O"
] | [
0.25,
0.625,
0.125
] | [
6,
1,
1,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4663"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007702714258461805694308 | 10077027142584618056943081867541603882243159525757385474162289157446517644271862573059362716602944933309949028085288825465473344585469301588376012279964739 | 2025-04-16T21:12:44 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,467.4163 | [
[
0.59356785,
-1.57454554,
1.33625113
],
[
1.91196294,
2.53691309,
0.83184619
],
[
-0.88768981,
-0.22212491,
1.08393066
],
[
2.19364249,
2.08196945,
-0.70588478
],
[
1.14141586,
0.57650112,
-1.64548757
],
[
0.23677795,
-1.794674... | [] | null | null | null | null | null | -61.915639 | 4.476227 | 1.967601 | null | CO_1858583982004127040108340 | 1858583982004127040108340049766432525699230560012820408346008507445946868249591182253670716755103477346279977184260578697510345093383070606913166529545136 | 12507467258919375225315892790175729412764933258501470795309159375872579112371516326032076903678647380746368998927105438716294522975965451524910119543665410 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.59553462,
1.01286634,
-0.08098004
],
[
1.95099951,
1.5847449,
-2.50841042
],
[
1.79993897,
2.65320693,
-2.81166294
],
[
1.07993039,
0.6863509,
-1.3136475
],
[
1.51605791,
0.69533328,
0.90628461
],
[
2.89964822,
1.43866343,
... | [
false,
false,
false
] | C5H9O3 | C5H9O3 | A9B5C3 | [
"C",
"H",
"O"
] | [
0.29411764705882354,
0.5294117647058824,
0.17647058823529413
] | [
6,
6,
1,
6,
8,
1,
1,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2060"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007732406647750461992648 | 10077324066477504619926482606084376775991260390079228686733667520644857697829411413372642341241684574022169676969613012883329902814743290344228736883081398 | 2025-04-16T20:36:09 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -12,431.113963 | [
[
-2.25627036,
0.41968697,
-2.2166104
],
[
1.38429993,
-0.05528101,
2.1223563
],
[
0.24581688,
0.31285737,
1.12267083
],
[
1.01768307,
-0.89713501,
-0.24701384
],
[
-2.7974261,
3.27736124,
1.2587854
],
[
0.88745535,
-2.74131558,... | [] | null | null | null | null | null | -54.070633 | 4.489012 | 1.798779 | null | CO_2797847069843345029854419 | 2797847069843345029854419643742376529937143576750619206188984601005143199344325381642076667854383885438104580341970143872217963667147980577815699328574537 | 12577854199973046880594909319374704487802749426497240884666855940714864412751717100438106514892188961223251117925325960943483932057979049344507014839206156 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.71041372,
0.55667586,
0.62099257
],
[
1.56527762,
0.19141517,
1.32867481
],
[
-0.2105299,
1.16727286,
0.69351036
],
[
0.62092952,
0.11934933,
-0.73905497
],
[
-0.75595584,
-0.27443686,
-0.74641171
],
[
-0.93747055,
-1.092044... | [
false,
false,
false
] | C4H6O4 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
6,
8,
1,
8,
8,
1,
6,
8,
6,
6,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7187"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007997544120409767351591 | 10079975441204097673515917468169725124316300672687666571328840184181944452921856159277029949079451563032782462255183151938042497363539773026709849251379097 | 2025-04-16T18:24:27 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,238.099015 | [
[
0.91535606,
0.2440333,
-1.83523268
],
[
-0.91289931,
-0.24345929,
1.83491338
],
[
0.07629635,
0.22009324,
1.64345735
],
[
0.27405178,
0.55689412,
-1.02858814
],
[
0.04081978,
0.35023466,
0.01700836
],
[
-0.50251914,
-0.0028265... | [] | null | null | null | null | null | -34.837959 | 2.065311 | 1.158455 | null | CO_1917935768957620932279851 | 19179357689576209322798514419042940187810313888725136625386029967010369980567055939936938863645867046895719593604140025745363266878818303922244919678854 | 11309597368437965174390598577883886629981885136799562665937350963744111881528095032384439068764369125995195727839809784158800969642748349455362049526210166 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.06608125,
-0.81265757,
0.37705328
],
[
-1.56283164,
-0.94520836,
1.37760771
],
[
5.36057145,
1.49446838,
-0.5005495
],
[
5.26122477,
0.28267425,
-1.32397392
],
[
4.42649922,
2.00916579,
-0.27533266
],
[
6.15248222,
1.585412... | [
false,
false,
false
] | C3H5O | C3H5O | A5B3C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
8,
6,
6,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2488"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007943005054982880037011 | 10079430050549828800370110473612623682126189959203064191999086911899290299493080328839545809532070795208773131306511358760651200695520643603605175141983447 | 2025-04-16T18:52:09 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,431.515046 | [
[
1.03089348,
-0.57859386,
0.49245425
],
[
3.67810951,
-2.65976668,
-0.01068989
],
[
1.23482729,
0.66363675,
-0.33661476
],
[
-3.2491207,
2.2099601,
-0.37523314
],
[
-0.29494502,
-0.63379377,
1.08306839
],
[
-1.00654203,
-0.8165... | [] | null | null | null | null | null | -65.125301 | 4.87459 | 2.309384 | null | CO_1057229052202032943258058 | 10572290522020329432580583602325367083776513898838675087011356859148934871831230047253306640229719053868580024752333101141486986065511934349237013885168934 | 7698846167921502889182830169518442334178858393054485692639273924756532135064933512831754768126242652627320342634570409139567748198805555546051301509029408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6219046,
0.83954891,
-0.05845019
],
[
2.75830568,
0.51557518,
-0.31199813
],
[
-0.46050499,
1.69783479,
0.82193438
],
[
0.53722471,
1.38046216,
-0.24815854
],
[
-0.92435122,
2.56837309,
0.28373976
],
[
0.04822209,
2.00417315... | [
false,
false,
false
] | C7H8O | C7H8O | A8B7C | [
"C",
"H",
"O"
] | [
0.4375,
0.5,
0.0625
] | [
6,
6,
6,
8,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9258"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008100853157776183178450 | 10081008531577761831784507932673096580913863029873508727829155513534513637928790020903050911383677351854069200013196020519490868341021317250100914142982578 | 2025-04-16T16:55:35 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,457.346432 | [
[
-0.380252,
-1.0488832,
-0.50937086
],
[
-0.40390322,
0.7294069,
0.0284243
],
[
-0.66888913,
1.82270339,
0.65140589
],
[
-0.74033918,
-1.31766786,
0.51810647
],
[
-0.97642561,
0.18528432,
-0.75820742
],
[
-0.30621898,
-0.076948... | [] | null | null | null | null | null | -64.542259 | 3.108875 | 1.328879 | null | CO_9738654147646520516255300 | 9738654147646520516255300991848712650276784083489668028495677490709451476990187980926576139653144260689094808523365470014508542683632682544802201579634151 | 9882354212530557857308231864234113672962902689389715530527226614437852428237183350493694418015450490987353616114202259508571502667939504951623573446116201 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.34984729,
-0.25874331,
0.9364269
],
[
1.7708484,
-0.23109028,
0.71084856
],
[
-0.04330075,
0.60719378,
1.3633558
],
[
0.04790379,
-1.15997684,
1.39029047
],
[
0.96826186,
-0.29017644,
-0.38750934
],
[
0.96408846,
0.80329275,... | [
false,
false,
false
] | C6H9O2 | C6H9O2 | A9B6C2 | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.11764705882352941
] | [
6,
8,
1,
1,
6,
8,
1,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2523"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006631411893407141176962 | 10066314118934071411769629963762011221242237852973154068592134932712687624963795188384010657488476731364342111868658367561477467380707822752740926414540067 | 2025-04-16T20:22:20 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,233.752468 | [
[
-0.72873526,
0.39345062,
-2.23752275
],
[
-0.27855145,
0.39515245,
0.6506037
],
[
0.11745205,
-0.5815446,
0.70589433
],
[
0.62346727,
-0.03326248,
0.66054558
],
[
0.11257429,
-0.15968845,
0.17255694
],
[
0.66994743,
1.27030807... | [] | null | null | null | null | null | -30.491412 | 2.385868 | 1.13247 | null | CO_9915208780911625824520160 | 9915208780911625824520160503237189233562608762611271745595819348901656931404895994344864879722840469403056941751636231388545936584715182528484767566828847 | 10194445005898642390767543554327505892324651799185429555827012127761274068161118300605190099378331414937589008995377522999441915537747299396908479574137314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.56120031,
-0.48510029,
0.0449936
],
[
-0.46220919,
0.43546292,
0.06944661
],
[
0.22435816,
-1.48823144,
-0.23509202
],
[
1.36741878,
-0.14234203,
-0.62134196
],
[
-0.94266205,
0.49919286,
-0.78195334
],
[
3.61049804,
-0.6054... | [
false,
false,
false
] | C3H5O | C3H5O | A5B3C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9222"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006762199801372247260847 | 10067621998013722472608479915948406841536005702432122086877510912332916121764100432588296922115048498162259886671085687021321206670253714509429364137680401 | 2025-04-16T16:29:35 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,098.359995 | [
[
3.1072319,
1.70186773,
0.32638175
],
[
-2.49190543,
-2.41087636,
-2.38896886
],
[
-0.61532647,
0.70900862,
2.06258712
]
] | [] | null | null | null | null | null | -10.958132 | 4.210593 | 3.34485 | null | CO_6617730134506830070028787 | 6617730134506830070028787714795629917686028215767680645736713072637543876352813726973038873744314252055388269455450813605588134165917345636078070510013654 | 6617730134506830070028787714795629917686028215767680645736713072637543876352813726973038873744314252055388269455450813605588134165917345636078070510013654 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.27534804,
-0.22503007,
0.06648181
],
[
2.38580024,
0.29670914,
0.00661124
],
[
2.99192464,
0.03619296,
-1.13397825
]
] | [
false,
false,
false
] | CHO | CHO | ABC | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
8,
6,
1
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_823"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006736638138884783343223 | 10067366381388847833432231752767659078314707888833731595445552555703827169347332744886057519029402087988672830088363958267482379203154590557398099444528399 | 2025-04-16T20:41:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,438.111168 | [
[
-1.09251764,
-0.91328462,
1.41459537
],
[
-0.36550976,
-3.11979093,
0.48777524
],
[
-0.41781366,
-1.15957356,
-0.41637237
],
[
1.64562646,
2.79201329,
-2.46233444
],
[
-1.08065255,
1.80457386,
0.70757411
],
[
1.78579013,
2.043... | [] | null | null | null | null | null | -59.024935 | 4.500542 | 2.324629 | null | CO_9174017877288014859827504 | 9174017877288014859827504559499254061316840501725453691792318304198193357653320810198945329698666186298244067918379462524460696416859757592457367036072552 | 7921565337139836290592953783018615317166362442415715289049400609115363322443209136433725887264700267715741546391910121655679051238354922717934605414235207 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03668604,
-0.16191057,
1.26381584
],
[
-0.44094456,
-0.61510531,
0.01061335
],
[
-0.8306477,
0.39080078,
-0.86330257
],
[
0.37416883,
0.83992206,
-1.54844087
],
[
-1.44464392,
1.05164389,
-0.3345394
],
[
0.54821038,
0.568439... | [
false,
false,
false
] | C6H8O2 | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
6,
6,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8684"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007069299412905498207849 | 10070692994129054982078495224053345552821477459058461302294379317103466261658340233857129267977967812615319651789889963838250355387226225967760947178891491 | 2025-04-17T18:06:06 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,129.589667 | [
[
2.28947258,
4.50355669,
-2.58302896
],
[
2.34235795,
-4.08391997,
1.16262186
],
[
0.94723445,
-0.54312455,
4.41205532
],
[
-5.57906498,
0.12348782,
-2.99164822
]
] | [] | null | null | null | null | null | -11.694086 | 6.331759 | 5.350113 | null | CO_3721966283017333977000335 | 3721966283017333977000335232106369330455854805430674167849965328299237090899983594669722236846058041945146331689259828238743902117606689063862389187184269 | 3868743702680729778064521647161697726171650388207793182754886852646805246917633049207668178494945737910802263232835297771139010111035621385454810556932431 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.03695706,
-0.13574723,
0.08376736
],
[
0.50731061,
0.89146722,
-0.24243805
],
[
2.60038298,
0.07515848,
-0.40508724
],
[
3.97578511,
0.0308461,
0.31385284
]
] | [
false,
false,
false
] | C2HO | C2HO | A2BC | [
"C",
"H",
"O"
] | [
0.5,
0.25,
0.25
] | [
8,
1,
6,
6
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1026"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1007445326648014505220067 | 10074453266480145052200678254941547761982541377224583722493920777816523492882284213299650198235506721659261844720420203034305270656462998079320228722750030 | 2025-04-16T17:45:49 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,238.224683 | [
[
-2.02337276,
-1.0260597,
2.33646183
],
[
0.58012238,
0.76628726,
-0.68833553
],
[
0.59449178,
0.72322829,
0.08949953
],
[
0.66456606,
-0.33081742,
-1.68876858
],
[
-2.44491796,
-0.73725504,
1.36941571
],
[
1.59842976,
2.116075... | [] | null | null | null | null | null | -23.28859 | 3.256668 | 2.079778 | null | CO_9284457705848030971549391 | 9284457705848030971549391376311503017738834114813992682164463643750078420570528489422853000029755800772451809438606218749312577572310391524682962969480710 | 10749489008593764829527938173854008069312999224572568332817366058216745543169836638919645097581644245794573714414000470027835108088145215513959853773823299 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.02426789,
-0.36774052,
0.62635403
],
[
0.79449581,
0.14901673,
-0.25022593
],
[
-0.50984032,
-1.33450209,
0.2303291
],
[
0.77835001,
-0.43127696,
-1.0084729
],
[
3.41002388,
-0.56169017,
0.00331647
],
[
3.80430368,
0.7758115... | [
false,
false,
false
] | CH4O3 | CH4O3 | A4B3C | [
"C",
"H",
"O"
] | [
0.125,
0.5,
0.375
] | [
6,
8,
1,
1,
8,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1189"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008236166636359636632707 | 10082361666363596366327074762042297585239349266548425888467783149993680515738687504947595710543494308254052112465250162242483347516758604081477077115333342 | 2025-04-16T21:52:07 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,503.153417 | [
[
0.37197307,
-1.04513725,
0.31602953
],
[
0.25952096,
-0.82624847,
-1.19458887
],
[
-1.86605921,
0.75061327,
-0.81704822
],
[
0.20383608,
0.25932545,
-0.22658393
],
[
-0.33194513,
-0.04884144,
0.68882304
],
[
-0.01836858,
0.164... | [] | null | null | null | null | null | -69.195425 | 4.326394 | 1.866298 | null | CO_9321901855269665933935906 | 9321901855269665933935906900733339290926552792378307643433511845146766118483310144649822968867928478085657130848166072629541547131226458598269547423859584 | 6335438144690765964167735221315248146012799513657723659101986303089735897469892309380511144125556323256743322105674085467824700076844299209969577323091875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.45332491,
-0.46720936,
0.14171434
],
[
0.97113963,
0.03830512,
1.4535118
],
[
-0.46734714,
0.0144215,
-0.01087011
],
[
0.22225299,
-0.28853117,
2.20719735
],
[
1.9501802,
-0.5383341,
1.62962408
],
[
1.18442555,
1.11798843,
... | [
false,
false,
false
] | C6H12O2 | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
] | [
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4072"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008211297947715916544950 | 10082112979477159165449504604976563411851053024885676111379879275398006198379851298119336599129348750935391673087358031389651040613279569723761146467649112 | 2025-04-16T20:34:49 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,112.428652 | [
[
3.22857045,
-2.18723234,
0.53079385
],
[
-3.34933154,
5.88981331,
-1.41114458
],
[
2.92212373,
-4.41487338,
1.01942018
],
[
-2.80136264,
0.71229241,
-0.13906945
]
] | [] | null | null | null | null | null | -11.308849 | 6.920929 | 4.785502 | null | CO_6169106109423123503990446 | 6169106109423123503990446462345417376080168948908618447818784674932287746485139137839008167110453297446823897063123919276344293464678837139726901360789861 | 13290282822928699303524071167091815009769729848689638606282237491775680092946540197519545708352826393397923976480407645316319414015062315817955859897989358 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.37659239,
0.69454744,
-0.19591981
],
[
-0.1612753,
-0.46538738,
0.13608128
],
[
0.14525979,
-1.2820171,
0.32913396
],
[
1.92715324,
0.39265538,
-0.15450252
]
] | [
false,
false,
false
] | CH2O | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
6,
8,
1,
1
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4462"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008333968630204939162073 | 10083339686302049391620733492677194743292447483601018862137511819935243025105605640161454930068090740967881184441397608441510196886871485158935642194357763 | 2025-04-16T17:10:24 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,421.19146 | [
[
1.89069113,
0.91494563,
-1.86970613
],
[
0.02011184,
1.47507564,
-0.37272306
],
[
-0.56569826,
0.32467356,
-0.34691296
],
[
0.7186733,
-0.2201834,
0.51984059
],
[
-0.12333004,
-0.44343235,
0.29001596
],
[
1.92269225,
-0.574882... | [] | null | null | null | null | null | -58.881004 | 5.867106 | 2.358543 | null | CO_8216857025994384998839749 | 8216857025994384998839749985892168608059081450448580033896179530053280694272616677360250540664061666172075868273689885356939711879870383641338977377244879 | 8458869594920307164417776886166486105544680842935036094991193347398075634441267441157339090821528369452199947594192702228837187708891975305158273095640103 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.36619233,
-0.30061814,
-1.36702441
],
[
0.92001437,
0.56392237,
-0.35116555
],
[
1.24251395,
-0.66614391,
-1.97070718
],
[
-0.42421436,
0.17226642,
-2.03425081
],
[
1.18544025,
1.40209584,
-0.80300969
],
[
-0.79139439,
-1.86... | [
false,
false,
false
] | C5H9O2 | C5H9O2 | A9B5C2 | [
"C",
"H",
"O"
] | [
0.3125,
0.5625,
0.125
] | [
6,
8,
1,
1,
1,
6,
6,
6,
1,
1,
6,
8,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1600"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008435760820390633312258 | 10084357608203906333122582380939230014856918136606356374179980401337442675136949338556921971305407767196167349903962259480008643258113575345479292161493219 | 2025-04-16T16:46:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,232.453202 | [
[
-0.51046367,
-0.37448835,
-0.43918367
],
[
0.4789684,
0.12200955,
0.20917849
],
[
-6.16308234,
8.04006593,
0.22026593
],
[
-0.83981642,
0.55795829,
0.08637603
],
[
4.18530821,
-9.38360386,
3.32945672
],
[
1.15590725,
-1.269080... | [] | null | null | null | null | null | -29.192145 | 10.800653 | 3.521064 | null | CO_1435754082725711171930966 | 1435754082725711171930966073141948980700671306369300008226131077742357425912434573368074748747231869055992051408232588445994582104784270386859634939282061 | 1239607994234857893117513741975270676136146322869729552138027421353937066229855638230474505656215494341851714430895775717111636689110898197232850836843564 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.15922836,
-0.58782625,
-0.42341917
],
[
0.19673147,
0.18006672,
-0.24221988
],
[
3.29877007,
1.42277212,
0.45096698
],
[
-0.28589671,
0.97170444,
0.26471437
],
[
3.90198651,
0.73826483,
0.48917006
],
[
2.87835058,
-0.3948744... | [
false,
false,
false
] | C3H5O | C3H5O | A5B3C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
6,
1,
1,
6,
8,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_314"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008501765652713488056509 | 10085017656527134880565090486604280872561297552761828210109204627691779577122183995883011123484066540058589649269080688505419607830580396989096242339976593 | 2025-04-16T16:55:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,127.959788 | [
[
-26.41133952,
2.01636606,
0.94350458
],
[
23.18779088,
-2.2721102,
-4.5784878
],
[
0.04510186,
-0.30269168,
4.2374273
],
[
0.51487488,
-0.39979619,
-0.20606796
],
[
2.66357191,
0.958232,
-0.39637612
]
] | [] | null | null | null | null | null | -13.122046 | 26.504996 | 11.607976 | null | CO_3520296113341585142262937 | 3520296113341585142262937113635945348741313951545655414422585244523131297150949032096106486062405427491251424751743215150362203327118712546661127823189027 | 5419459590944231632414122295583688207394550700930554258629796288401656780190970999507128354548811602080188031776510600324087113069842615181768035097361776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.63568031,
-0.04819419,
-0.5307634
],
[
3.41991062,
-0.13291677,
-0.49627832
],
[
4.22427989,
0.05536238,
0.49248054
],
[
3.75831809,
0.32066788,
-1.44851718
],
[
4.95838222,
0.4326063,
0.07610869
]
] | [
false,
false,
false
] | CH3O | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
1,
6,
8,
1,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6150"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008742185807411366167836 | 10087421858074113661678366435923056951734944068031159800716469813074256155228512655421900889157644276121576198415180585468426175492414788985756182671353225 | 2025-04-16T20:41:30 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,298.814854 | [
[
0.41246171,
2.33663315,
-4.92528654
],
[
-0.62379731,
-0.37708498,
1.31589714
],
[
1.57423558,
0.02152484,
0.51141042
],
[
-0.34275611,
0.58174116,
1.99187842
],
[
-1.92870188,
-0.52601398,
-3.67427173
],
[
0.18095295,
2.24766... | [] | null | null | null | null | null | -35.587814 | 5.467031 | 2.733904 | null | CO_7336357851548544727746277 | 7336357851548544727746277656324207658863132748090128174926328213713782393358428518814085615722181101051783942484384464252570545725030402431061570082634900 | 7957969257554117803543200187366110086979775326603146068613640372108368294254377047768121208198715897294474601152934865204530410723288652448979607226424661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.1083553,
-0.56573155,
0.11167438
],
[
1.01639532,
0.40400365,
0.10042235
],
[
0.87663908,
-0.45440139,
-0.86768842
],
[
4.51617961,
-1.02857087,
-0.04850795
],
[
3.54365577,
0.05204972,
-0.2157755
],
[
3.50903894,
1.1249595,... | [
false,
false,
false
] | C4H4O2 | C2H2O | A2B2C | [
"C",
"H",
"O"
] | [
0.4,
0.4,
0.2
] | [
6,
8,
6,
6,
6,
8,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_3701"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1008719606918099972217222 | 10087196069180999722172226074476278689326942241205725095995345333398439266502994294128352712926491310743331056422466058906857454348476103426474394977459541 | 2025-04-16T17:12:24 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,520.862342 | [
[
0.53439971,
0.433744,
-2.01978374
],
[
-1.53471201,
0.7744459,
-0.89586631
],
[
1.35375407,
0.34170273,
0.61169662
],
[
-1.25462182,
0.34168558,
0.91646118
],
[
0.19307055,
0.04643735,
0.30850147
],
[
-0.56134969,
-3.7458371,
... | [] | null | null | null | null | null | -74.207862 | 3.896337 | 1.575012 | null | CO_7456088997032774841040352 | 7456088997032774841040352919554713475925082410576441354353333198760038297453767472200896349605561476712851024392952284850289825475620472684310016960144393 | 6981256503306579478635218274415259528714599602412154071060230132401177907434179338013368528013689190687157949458763301792476941599457616316421128164123244 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.77204419,
1.07051967,
-0.12627773
],
[
0.29947582,
-0.14162641,
-0.70275585
],
[
1.66186973,
0.81273516,
0.38819501
],
[
0.10964166,
1.55733134,
0.53958597
],
[
0.95452921,
1.73435137,
-0.99210273
],
[
0.65591275,
-1.1719347... | [
false,
false,
false
] | C5H12O3 | C5H12O3 | A12B5C3 | [
"C",
"H",
"O"
] | [
0.25,
0.6,
0.15
] | [
6,
8,
1,
1,
1,
6,
8,
1,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6676"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009013157241409596095861 | 10090131572414095960958618085390032970496350082697775346107352520109368425983660407806189360980439395373009955759795189613687138661135182980631694206638397 | 2025-04-16T16:46:49 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,096.440331 | [
[
0.07486307,
-0.00480721,
-0.00557762
],
[
10.80922966,
3.12120372,
9.37191584
],
[
-10.88409273,
-3.11639651,
-9.36633823
]
] | [] | null | null | null | null | null | -4.959178 | 14.693662 | 9.803925 | null | CO_3426815798943474543828510 | 3426815798943474543828510076899111034374308581640217200024566270732585555179324960465611470289143633345261610880410639759885830426884110567142930022206983 | 7418852425290814084535824388863577790207027772063564155548350856832519876832529991949368329027481877622664283609826956138927310343164673914579877149627241 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.27068162,
0.08511389,
-0.0494122
],
[
4.55834582,
0.07957571,
0.39146998
],
[
3.7123358,
-0.16468959,
-0.34205777
]
] | [
false,
false,
false
] | C3 | C | A | [
"C"
] | [
1
] | [
6,
6,
6
] | 3 | 1 | 0 | [
0,
0,
0
] | [
"COLL_test_849"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4989143930576823001312883 | 4989143930576823001312883533355361909661299789870910445139864781381384357157505551008385652220534756062656768412253572818560596835955518669052034581315811 | 2025-04-16T22:03:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,337.747485 | [
[
3.11793682,
-0.17466709,
-3.13809724
],
[
-3.75706553,
-0.48506633,
0.4665489
],
[
0.29561624,
3.62808203,
1.67506248
],
[
-0.12635048,
-1.26882958,
-1.6996283
],
[
-0.17074421,
-2.35882182,
0.02588491
],
[
0.62667142,
-1.3331... | [] | null | null | null | null | null | -35.409529 | 4.427154 | 2.654071 | null | CO_6173411595857321407359967 | 6173411595857321407359967168311871595979560294128603037099026274302240037825479090376658039411884936452039581383945052398202566951460151520423158020713441 | 12890234198862253313332160320993399385279294105502050239292258042364090776706885083645042729860338642347100931935798744794034586351874775313249545491726456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.92270888,
1.29867639,
-3.00483369
],
[
3.01919927,
1.34107902,
-2.83969594
],
[
-0.08314208,
-4.32939276,
5.02340588
],
[
-0.05791609,
-4.2921,
6.01994666
],
[
-0.15243953,
-5.1055845,
4.51937186
],
[
4.57168633,
1.83260245,... | [
false,
false,
false
] | C2H5O4 | C2H5O4 | A5B4C2 | [
"C",
"H",
"O"
] | [
0.18181818181818182,
0.45454545454545453,
0.36363636363636365
] | [
8,
1,
8,
1,
1,
6,
6,
1,
1,
8,
8
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8786"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4986426274797160662389067 | 4986426274797160662389067213050365870237057731209499917117525710009652296273650059757991920431023537962670320436524136544608688696362033384642437565181669 | 2025-04-16T20:09:39 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,196.825324 | [
[
-1.52597262,
0.45226511,
1.89416237
],
[
-0.21688604,
-0.49575974,
-0.86808786
],
[
-0.10633097,
0.14573924,
-1.21222281
],
[
0.10358197,
-0.34235798,
0.32684965
],
[
0.83607325,
0.06177645,
-0.20729289
],
[
0.91090434,
0.1766... | [] | null | null | null | null | null | -24.057985 | 2.474063 | 1.027284 | null | CO_7172685714208686011328823 | 7172685714208686011328823121278630352955657771082267924091398969669632765944627586135909448660411949392594140610014494822534147567522307215434532992921732 | 7541988669605247223331298805466673109517242028089880977565957554150232647559674356827663434545887841635757949324389650977475307364827376420624324909995926 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.13075492,
1.11228111,
0.19219211
],
[
-1.47839814,
1.65953587,
0.10776073
],
[
0.6298402,
1.37529108,
-0.52842512
],
[
0.30653037,
1.46471945,
1.13977784
],
[
-0.40027726,
0.0446777,
0.25870815
],
[
-1.64011737,
2.59643286,... | [
false,
false,
false
] | C2H5O | C2H5O | A5B2C | [
"C",
"H",
"O"
] | [
0.25,
0.625,
0.125
] | [
6,
8,
1,
1,
1,
1,
6,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6607"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4991347183692059669650971 | 4991347183692059669650971389888008722274536354378222007806590645282555067156381826366690063249318182332338174113125301671367266467177809693350562330247180 | 2025-04-16T16:29:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,269.938363 | [
[
-4.39010031,
1.22863479,
1.30500435
],
[
0.80077692,
-0.6362656,
-0.97599319
],
[
0.49217854,
-1.05362277,
0.21979118
],
[
-1.15252127,
0.38892324,
0.601564
],
[
-0.01925834,
0.14462537,
-0.67057372
],
[
1.33747943,
0.7425665,... | [] | null | null | null | null | null | -39.241428 | 4.741894 | 1.738873 | null | CO_1065053832012190342693374 | 10650538320121903426933740797648410143465748280769532973904050368324557405483350918423248206769800021956564354075653909718462681579260517965722134865611948 | 7416630456399118915166777789884690330246784086149048845897856372505743834102380008808220399952451231971903430120799996474264929837534826611759694804416859 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.61705216,
-0.42144157,
0.53718515
],
[
0.28816736,
-0.26041682,
-0.43191139
],
[
1.47115995,
-1.34164452,
1.06813958
],
[
1.52809581,
0.35257483,
1.30300349
],
[
-0.32859837,
0.46771849,
0.12133669
],
[
-0.39606894,
-1.17096... | [
false,
false,
false
] | C3H7O | C3H7O | A7B3C | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] | [
6,
6,
1,
1,
1,
1,
1,
6,
8,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_5073"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4993839474226884238431265 | 4993839474226884238431265827933716993012414300040984185038476813398941797880337159053854899846281517480433384290266490416728689864421359836142816089038419 | 2025-04-16T16:41:55 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,148.161224 | [
[
0.14055006,
2.06820614,
1.81202336
],
[
-0.48859064,
-1.40858135,
-0.17329163
],
[
0.80836035,
0.00381214,
-1.24904069
],
[
-0.46033435,
-0.66344684,
-0.3896928
],
[
1.36725323,
0.92055886,
0.1868982
],
[
-1.36723865,
-0.92054... | [] | null | null | null | null | null | -19.605542 | 2.7533 | 1.659389 | null | CO_2281310330282838736629340 | 2281310330282838736629340266202921022573231370273138015944508939090469545917206023285776928221795134665538132217761916764240773553804159986918863080298225 | 3016715089301554174595460006206017023977583822659947036988563312517634753949035625719830547744770030638946255684164196975900690772295365747915689626904668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.15514971,
1.10904212,
-0.26878325
],
[
-0.30075504,
-0.05927358,
-0.06833447
],
[
0.67302392,
1.55706496,
-0.80406772
],
[
-0.66975648,
1.9409255,
0.33115357
],
[
6.97723298,
-8.10965827,
2.3347408
],
[
7.64180423,
-7.66252... | [
false,
false,
false
] | CH4O | CH4O | A4BC | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
6,
8,
1,
1,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_5733"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4993293866940664560334705 | 4993293866940664560334705409105002580918742406886173503702273843298674911618322130874092598359629954323145364623363602007785433412234674604837389150364010 | 2025-04-16T20:46:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,410.13984 | [
[
3.04926571,
0.65912601,
1.49018265
],
[
-0.39762534,
-1.4380399,
-0.51503672
],
[
-0.18484387,
0.80220911,
0.05592542
],
[
-2.45336434,
0.90029719,
-0.04768007
],
[
-1.05139074,
-0.1774559,
-0.6752156
],
[
1.15299346,
-3.05248... | [] | null | null | null | null | null | -60.525873 | 4.406743 | 1.992828 | null | CO_5811219447031959696059575 | 5811219447031959696059575947006155788676882964269033694422278273599416354341046822579685957821873670644552438708288795719479914276064478438631319291363054 | 3763577031806330631573474800804316648075288507232935374555899425157180981954805425119106825495253396222408276266692672170189329620625262891432559823641364 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.37579252,
1.0625452,
0.20496043
],
[
0.89849839,
0.41357314,
-0.98836823
],
[
1.10894533,
1.81866898,
0.48927072
],
[
-0.5691964,
1.40553569,
-0.01576031
],
[
0.60552226,
-0.20712897,
1.0215052
],
[
0.76803663,
-0.75848996,
... | [
false,
false,
false
] | C6H9O | C6H9O | A9B6C | [
"C",
"H",
"O"
] | [
0.375,
0.5625,
0.0625
] | [
6,
8,
1,
1,
6,
6,
1,
6,
1,
6,
6,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6598"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4995715647737117083632846 | 4995715647737117083632846062096505880590718137276932168147423037285984923651968769371573482543136242040858290738213983346032637554861097115675486155772016 | 2025-04-16T16:33:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -2,151.913022 | [
[
0.00002108,
-0.00010182,
-0.0000352
],
[
1.10021539,
1.47651456,
-1.37274978
],
[
-0.45096708,
1.96313163,
-1.62147847
],
[
0.30263657,
-1.12093778,
2.00519375
],
[
-1.69556501,
0.14845408,
-0.35492371
],
[
0.34987279,
-2.1888... | [] | null | null | null | null | null | -22.335889 | 2.923303 | 1.800303 | null | CO_2444116347429813549548713 | 2444116347429813549548713872471577258040165877459568651290659683329899330807421871974440503144374565314864133667986591754063011541916749635962558655719209 | 365654075368101627465963871270141091783474555280089650807450666563250098226276810500482036619900331088663506953109864055981029593147728196978830534521054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.2402903,
5.37272503,
-2.4787808
],
[
4.64048534,
-0.02689352,
-0.37035644
],
[
3.7325394,
-0.35341378,
0.56985748
],
[
4.52025008,
0.8187935,
-1.1871985
],
[
5.67516195,
-0.5293158,
-0.39117571
],
[
3.78555528,
-1.34285021,... | [
false,
false,
false
] | C2H5 | C2H5 | A5B2 | [
"C",
"H"
] | [
0.2857142857142857,
0.7142857142857143
] | [
1,
6,
6,
1,
1,
1,
1
] | 7 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_5473"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4992158458802987803960273 | 4992158458802987803960273813092690537328433227992436416395142139528060655325799143402810893967424459888208174101580247640504264173030819863984442571830903 | 2025-04-16T18:09:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,389.453296 | [
[
0.99989963,
-0.01333653,
-1.55652306
],
[
-5.86616546,
0.13789007,
0.39407267
],
[
1.83034144,
-4.16149029,
4.31340024
],
[
3.92250495,
0.24483746,
-0.23123198
],
[
-0.55694641,
0.09512137,
-0.77943456
],
[
-0.11385259,
1.3514... | [] | null | null | null | null | null | -51.520881 | 6.266863 | 3.056969 | null | CO_9032401881626237667785309 | 903240188162623766778530962217958610826392385985723814650156152981091552116326515921302959510947140620987348580485015679159529447245765426773922680717218 | 3737977190918441147329205878054700904380905505982011759811215566200924787649067096233009647832089545261719723217236414417065108079263056489155339337359867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.30263792,
1.14378952,
-0.47807059
],
[
1.3214007,
1.82727501,
-0.08756824
],
[
0.74324214,
-4.03578219,
0.89982221
],
[
0.10185193,
2.04697753,
0.12490262
],
[
0.06508476,
-4.85164271,
1.24236381
],
[
0.13137532,
-3.20985455... | [
false,
false,
false
] | C6H5O2 | C6H5O2 | A6B5C2 | [
"C",
"H",
"O"
] | [
0.46153846153846156,
0.38461538461538464,
0.15384615384615385
] | [
6,
6,
6,
8,
1,
1,
1,
1,
6,
8,
6,
6,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6069"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4996379149336320710787043 | 4996379149336320710787043640767470485010342477876377100445448631777222621372216245323278787535456367495895503624695122207633894613858460791597933359236115 | 2025-04-16T19:56:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,347.096043 | [
[
-6.94137032,
1.30674624,
0.36372636
],
[
0.23828716,
3.44330287,
-0.77083689
],
[
-0.05997159,
-0.60662176,
0.25598314
],
[
2.72596782,
-4.90813726,
-1.52570935
],
[
0.17458667,
1.74919371,
0.63212442
],
[
-2.02736935,
-3.3032... | [] | null | null | null | null | null | -40.678797 | 7.072659 | 3.697668 | null | CO_2200763791724710104912569 | 2200763791724710104912569452453100177123367224728052610234850883720556106584905488506612507259052819171491798949286279285477290103540393918982718560857759 | 11771433476726742764739852472154919330708388264552479002625609535529081660032088061267580092798254163224891039139718266037308116687256202979702945533685782 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8769345,
0.67871453,
-0.85637421
],
[
-0.15542127,
1.02170049,
0.54063227
],
[
0.48037854,
1.14737986,
-1.79706489
],
[
2.3479179,
-0.12318895,
-0.93639679
],
[
-0.38170147,
1.67709189,
1.32835065
],
[
0.26562749,
-0.1769659... | [
false,
false,
false
] | C4H4O3 | C4H4O3 | A4B4C3 | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
6,
6,
1,
1,
1,
6,
8,
8,
8,
6,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8780"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4998275036463925391813060 | 4998275036463925391813060209047694282718496062054354969624842399906969042793534181265143942651691145555842909469445298176793835665709803275413315547961638 | 2025-04-16T21:43:16 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,415.560726 | [
[
-0.2130682,
-0.99956968,
-0.19148526
],
[
-0.24882113,
-0.3491645,
0.19888084
],
[
0.22067311,
0.58549064,
0.4866404
],
[
0.21584883,
0.35527837,
-0.45718325
],
[
0.27225843,
0.5644407,
0.30872633
],
[
-0.33834812,
-0.08653109... | [] | null | null | null | null | null | -64.925307 | 2.700762 | 1.127999 | null | CO_4738595862765818174444029 | 4738595862765818174444029573263206079675650317196661136177894024875152859993227870542802724553381028921026339460607778895016710272786304827620938225394358 | 11405406010273368403081644864519792480129728446901758312420066106854078702814876105970840523883435799860271779299056237700373651872980530401341709453221282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.02388236,
0.06627328,
-1.06378796
],
[
1.0939129,
0.61876228,
0.34521178
],
[
1.68040839,
-0.79599049,
-1.33443289
],
[
1.18101033,
0.84919602,
-1.79433036
],
[
0.58597781,
-0.13923329,
0.97920212
],
[
0.56007252,
1.57848528... | [
false,
false,
false
] | C7H10 | C7H10 | A10B7 | [
"C",
"H"
] | [
0.4117647058823529,
0.5882352941176471
] | [
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
6,
6,
6,
1,
1
] | 17 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_2408"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4994603461715840325308717 | 4994603461715840325308717692224549692683635834011313761783913951604797852551279883941667175069522137287634567100828890999132079425004248873342076686576647 | 2025-04-16T18:07:53 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,212.499742 | [
[
2.82901369,
0.09094877,
3.33547999
],
[
-0.27355437,
0.0469224,
-0.36307859
],
[
-2.57909465,
-0.12217752,
-2.9847856
],
[
-0.5403337,
-0.90960277,
3.34443021
],
[
2.6679011,
1.11415805,
-1.84726334
],
[
-0.73762487,
-0.152157... | [] | null | null | null | null | null | -23.978077 | 4.374588 | 2.630557 | null | CO_4944801979915952230488823 | 4944801979915952230488823868054478391324914031205532473560273668994671316176505335783881548178786406898397932449631954387266714445842574394100273869427448 | 9026959950444296990474017256550286193131047710936921931010402544737625495396723500351856713519331995615423514925035670090499571038366587574953851850656619 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.73169451,
-0.40491076,
0.07846836
],
[
0.17483458,
0.35321919,
0.24448413
],
[
-1.44252518,
-0.51874733,
-0.63802831
],
[
3.93749595,
-0.21797584,
0.47134255
],
[
4.46830592,
0.14684988,
-0.60868948
],
[
4.83215835,
-0.1312... | [
false,
false,
false
] | C2H3O2 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
6,
8,
1,
6,
8,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4055"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4973061851438463400483443 | 497306185143846340048344393041569321852288754763893793893566957206796623238817903401510945519898230338855345653609491479005605462730879248439056340765623 | 2025-04-16T15:43:19 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,219.399007 | [
[
-2.02266704,
-1.03828722,
1.20483304
],
[
-1.62024543,
-1.33460108,
-0.46696021
],
[
1.44648822,
0.49434849,
-0.75547145
],
[
1.54305961,
-0.38096804,
0.6110554
],
[
-1.14403497,
1.09768518,
-1.03279424
],
[
2.57630582,
-0.621... | [] | null | null | null | null | null | -29.855891 | 2.783131 | 1.923464 | null | CO_7096809285232748710247447 | 7096809285232748710247447527720289572205823314465696568466721187157996713707992729036391489462957746053201402516481069536173778509437736785145410008097918 | 2966576967891772404769139433689593763800216870718576064252015218791333058093380494671545005925865838206605034768537526181930280039923594607879683022049748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.03985352,
-0.2891839,
0.19504915
],
[
5.09082168,
0.0304315,
-0.06430498
],
[
3.71267161,
0.38126436,
-0.19729556
],
[
4.05534502,
-0.99483329,
-1.65251193
],
[
5.00690885,
-0.93640285,
-0.98250376
],
[
5.82201209,
0.3158067... | [
false,
false,
false
] | C3H4O | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
1,
6,
6,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8947"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4984639987984359511066927 | 4984639987984359511066927995997416107361978757141720743125019829779868422560207218688305821947771760732697170425726775981228614612781207439727946070532576 | 2025-04-16T17:02:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,385.420656 | [
[
-0.09635661,
1.13111365,
-1.32805193
],
[
-0.63267183,
-0.63685414,
2.36668822
],
[
0.19735763,
-1.46259189,
1.56058561
],
[
-1.11420441,
-1.46751174,
-2.70056845
],
[
2.02773809,
2.71482366,
1.02557733
],
[
-0.09598813,
0.267... | [] | null | null | null | null | null | -51.56753 | 4.999681 | 2.334705 | null | CO_9510263120380827826003716 | 9510263120380827826003716152158600335626937192182813411934381547151445517711918109805290442001474544644082661515871485515851372511539547143456453453891695 | 8771448469603547478579652869741270510212885029897787994159131092584346843514071740135184095148660586170283381170621910467826037061196682008203303040065611 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.48917132,
-1.35884043,
1.17799794
],
[
-0.36168726,
-0.67338349,
0.17553872
],
[
-0.05249569,
-2.07350399,
1.775959
],
[
0.03091282,
0.10947301,
-0.91373038
],
[
0.70364217,
1.26455504,
-0.74866283
],
[
-0.79348547,
0.29551... | [
false,
false,
false
] | C4H6O3 | C4H6O3 | A6B4C3 | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.46153846153846156,
0.23076923076923078
] | [
6,
6,
1,
6,
8,
1,
1,
1,
6,
1,
8,
8,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1955"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009579844024921537139864 | 10095798440249215371398647421281829393959070548331518889658727769937808951097942937976129045528950448945842053415726831116490290146073723155147813304498221 | 2025-04-16T18:27:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,182.546354 | [
[
-1.46182392,
0.69162624,
1.62546891
],
[
0.89038222,
-0.32275327,
-0.63708087
],
[
0.59761998,
-0.28888851,
-1.07509747
],
[
0.06756254,
-0.34308205,
0.18864414
],
[
-1.28658379,
2.0803824,
-1.14671422
],
[
-0.16663777,
-0.504... | [] | null | null | null | null | null | -23.496955 | 2.701526 | 1.507665 | null | CO_6817624246829531887827709 | 6817624246829531887827709498355104459812052565051502853297261162442361731122170497172809966611867495617336189487117045054900401804877621490053793348313178 | 10677357501013473990031705593186868135898333662825639832151290139368151530087671760819710855023858525242531683467506254997995857674316918519445659232152533 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.18157635,
0.48991984,
0.09131486
],
[
-0.16982181,
0.11311364,
-0.71413327
],
[
1.12560295,
0.52456452,
0.250252
],
[
3.5308697,
0.23376588,
-0.37303511
],
[
4.12734039,
-0.76549341,
0.19967586
],
[
3.23285005,
-0.75451304,
... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
8,
1,
1,
6,
6,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_468"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009557426787302349627657 | 10095574267873023496276572224464996625464127267787364682124969483941106156468059315221207975657165875613068145198317612108945547794822146872577462340570664 | 2025-04-16T16:46:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,280.321268 | [
[
0.48822124,
0.05542779,
0.14595328
],
[
-0.79773821,
0.64182209,
-1.05460019
],
[
0.33676996,
-0.70822572,
0.90608989
],
[
-2.52834009,
1.49974878,
0.67186901
],
[
0.40998121,
-0.88611721,
0.65944649
],
[
0.90379978,
-0.535417... | [] | null | null | null | null | null | -33.870006 | 3.242836 | 1.685071 | null | CO_1714240550742946138667421 | 1714240550742946138667421646635698587409473097735020840375212705151100328349837020781962465468680186338468844813670456399771348364607467355576150554144950 | 13316279518530026261218040345503688146445023227549491867963024616948078861554044492402459744364476096276542384984145348010965565025536798815203435352363203 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.49626026,
0.12000907,
-0.10960999
],
[
-0.6402238,
0.06050725,
-0.63705294
],
[
-0.88067812,
0.72791949,
-1.4503022
],
[
4.08069679,
-0.61016543,
0.53332994
],
[
3.54263931,
-0.0085191,
-0.26446696
],
[
3.99815753,
-1.682489... | [
false,
false,
false
] | C3H5O2 | C3H5O2 | A5B3C2 | [
"C",
"H",
"O"
] | [
0.3,
0.5,
0.2
] | [
6,
8,
1,
6,
1,
1,
1,
6,
8,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2320"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009673647858707035301484 | 10096736478587070353014840007570761943080750731564631663816113763557176258385562908510769759313897431987190797426697751877578347816769908048832747619640078 | 2025-04-16T20:43:06 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,255.831035 | [
[
-0.42268098,
0.1356671,
0.39658072
],
[
0.18900642,
-1.25662145,
0.08276
],
[
0.17729673,
0.55297679,
0.49927831
],
[
-0.26196862,
0.59685214,
-0.79942755
],
[
-0.48104098,
-0.030065,
-0.06710621
],
[
0.15109361,
-1.99198305,
... | [] | null | null | null | null | null | -27.177002 | 2.618764 | 1.353432 | null | CO_1121543720979401442195378 | 11215437209794014421953788255050357369940661004983827639303711498937956019184745738079353825555680941717110859595060435940223393806842487601168229378391389 | 7149185465951265907921173972839435911468036405747003539846532817224744911574214589883074132978064888925220496054500471419245977003899186069707283190761661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.44814287,
-0.54852586,
0.01920294
],
[
0.58359449,
0.73284268,
-0.46900233
],
[
1.14917278,
-0.81419757,
0.82758312
],
[
0.6467249,
-1.45702837,
-0.60830207
],
[
-0.54929403,
-0.68184919,
0.46966046
],
[
4.03546723,
0.492714... | [
false,
false,
false
] | CH5O3 | CH5O3 | A5B3C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
6,
8,
1,
1,
1,
8,
8,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8883"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009893264353739899888576 | 10098932643537398998885762740820507145796659010669642175575384188508549106558195243402211495014626089033329797104419965188678964067465510529117486641535398 | 2025-04-16T21:22:14 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,204.046982 | [
[
-11.37187972,
4.46345609,
2.57058057
],
[
-1.43251208,
-2.30183569,
-1.13698416
],
[
-0.23218914,
-0.98246582,
1.40520888
],
[
1.18226934,
0.47749221,
1.09253723
],
[
8.25474875,
-1.0990608,
-4.89273384
],
[
0.99739316,
-0.170... | [] | null | null | null | null | null | -30.258192 | 12.483989 | 3.768231 | null | CO_2787266653576170723145815 | 2787266653576170723145815140960689075839641025671442518375174512268157710655885464152945243682723423540511803929088726569402972502498087038659294150070763 | 4789897812754706284822134431504981266495862737481335688530448226828770001839820255208953686242281816424868651796914164012397218029032296983111036781927868 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.48027019,
0.1655934,
0.12777291
],
[
0.90375746,
-0.69163607,
-0.02066706
],
[
0.875234,
0.94077427,
-0.54844667
],
[
1.1120056,
0.29439848,
1.16729144
],
[
2.56066633,
0.09438384,
-0.48859458
],
[
3.73086121,
-0.24843111,
... | [
false,
false,
false
] | C3H6 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
1,
1,
1,
6,
6,
1,
1,
1
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_2394"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1009796893242943674583892 | 10097968932429436745838927095190146480635177833866056148152777258130320133922617043856069928426272630397953868811569220148748837090479085823148388959262842 | 2025-04-16T18:33:20 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,414.286834 | [
[
0.07448926,
0.05841224,
0.10741428
],
[
-0.00370425,
0.14411597,
-0.15773761
],
[
0.01024207,
-0.00566423,
-0.02015532
],
[
-0.04635729,
0.02968268,
0.07136599
],
[
0.10632961,
-0.09830779,
0.07390312
],
[
-0.1678241,
-0.18159... | [] | null | null | null | null | null | -61.615029 | 0.248018 | 0.085466 | null | CO_9924530141530079532223162 | 9924530141530079532223162996748206524501200621108666478821190546272762095731813496791012877271187263746946299262149639316794420155154910918237055599100905 | 10923531412303732793015656687992748131955903908388600616357092863301587540722536158108829874690713706695986301160426053620325663407580904739741961049861760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.72235533,
-0.16222653,
0.69459078
],
[
-0.52422952,
-0.83603618,
0.21483382
],
[
0.62211889,
0.0988113,
1.75784146
],
[
1.58570864,
-0.82162709,
0.52740964
],
[
0.46685359,
0.92609889,
-0.32464797
],
[
-0.63397785,
0.2323954... | [
false,
false,
false
] | C7H7O | C7H7O | A7B7C | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
] | [
6,
8,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_311"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4433724964573944554664409 | 4433724964573944554664409503398215604332649704936049806606609276352322323357143705688556564289791579207586090013175088867702380315990141548249390793823387 | 2025-04-16T17:48:31 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,244.196423 | [
[
-2.07861352,
-1.76089844,
-1.41323775
],
[
2.3279559,
2.00720628,
0.81151897
],
[
-0.15929949,
-0.36440898,
-0.45779546
],
[
-0.12454959,
0.12410197,
1.05265101
],
[
-2.28895752,
1.01431319,
5.10399565
],
[
0.11831119,
-0.0309... | [] | null | null | null | null | null | -28.238878 | 5.684974 | 2.738238 | null | CO_1086289219630252127440612 | 1086289219630252127440612176107086969801763805826510006766025051168229420012927980982248405833317212520611082669902141681863271376473772075559111708091991 | 6572144109221714682272620234702825557970667392679151189193381445314232244356818236906127513136807929525427225097226643243431834280913461299509576001004445 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.69822462,
-0.53459863,
-0.50703293
],
[
0.26861058,
0.27305892,
0.05377978
],
[
-0.24940199,
-0.70214842,
-1.34796078
],
[
-0.0339477,
0.28147708,
0.95959982
],
[
4.82442605,
0.04802813,
-0.15926473
],
[
3.80225453,
0.29833... | [
false,
false,
false
] | C2H5O2 | C2H5O2 | A5B2C2 | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] | [
8,
8,
1,
1,
6,
6,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_525"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4433762855669062358766237 | 4433762855669062358766237008953153168955701784198326758437488451092306384886845346947990987518110310241133940367744959248333014582922597529002226007933198 | 2025-04-16T16:04:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,353.222651 | [
[
0.59464795,
-1.78900926,
1.05014663
],
[
-0.42250393,
1.071312,
-1.61840885
],
[
-0.06941493,
1.48019595,
0.38374801
],
[
-0.12860389,
0.12734778,
-1.19253302
],
[
0.71445996,
-0.23521007,
0.99384288
],
[
-0.65212048,
-0.66932... | [] | null | null | null | null | null | -37.166755 | 2.609901 | 1.542135 | null | CO_9495888926756589462822846 | 949588892675658946282284642616587320988287761734568259969058650004067279871557614924612481697953565345981317697822031754513257886463251744895901560934212 | 4298067030255143897557002222002900900889881066582657721921089539190663044167053983446927867698736365304151298472543605245459488801532709258363705920484492 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.33221505,
1.27365154,
1.4756057
],
[
0.6321146,
1.70937365,
0.65706106
],
[
-1.14763918,
1.73528643,
1.99200338
],
[
-0.28503319,
0.23722409,
1.9003797
],
[
1.05352819,
1.03368661,
-0.10819487
],
[
0.82304244,
2.77701837,
... | [
false,
false,
false
] | C2H6O4 | CH3O2 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
6,
6,
1,
1,
1,
1,
8,
8,
1,
8,
8,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9285"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4433042362007504041746070 | 4433042362007504041746070675090210637274626649268313573710811298496871466756941507989650847800350923480292888759789294618901754995889518646310413409568445 | 2025-04-16T21:09:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,250.583949 | [
[
-0.99985035,
-2.61670468,
-2.21606062
],
[
1.88254154,
1.64162137,
0.52703751
],
[
1.89016414,
2.47033262,
2.22888707
],
[
-3.01611884,
-0.82859765,
-1.56983253
],
[
0.27638357,
0.88103568,
-4.52021794
],
[
0.97950434,
-0.8344... | [] | null | null | null | null | null | -33.604954 | 4.613565 | 2.799574 | null | CO_9228700899591084864333224 | 9228700899591084864333224181387849841972202224683091479189989863967918741450912717548656339724459206024851350049982261704440649986242253848936076324396813 | 10683444073445932675997012394612706006459789597871900956525589748090847227093365811553046542270132492995198345676242443923234850085082415265606292523706147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.31327033,
0.07752573,
0.02527133
],
[
0.13300555,
-0.26970108,
0.062573
],
[
2.61653596,
-0.12211964,
-0.15413485
],
[
4.32826132,
-0.01059033,
-0.48973128
],
[
1.24422002,
2.18810703,
4.15214141
],
[
2.25204754,
0.52564718,... | [
false,
false,
false
] | C3H6O | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
] | [
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_3316"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4440903458800582557808264 | 4440903458800582557808264864959767834236163542370875231131963523566168457366815321519181363567739271951824336412664471251864921151559767654691864431076137 | 2025-04-16T16:03:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,413.744997 | [
[
-0.64947168,
-0.20426296,
-0.21728083
],
[
-0.40180432,
0.66418657,
-0.04092966
],
[
2.67126647,
-0.24311176,
-0.33292823
],
[
-2.05368016,
-0.00950674,
0.91049178
],
[
0.38021176,
-0.99364459,
0.71275311
],
[
-0.31028631,
-0.... | [] | null | null | null | null | null | -61.073191 | 4.738657 | 1.840907 | null | CO_8255750151100293560890039 | 8255750151100293560890039877545518442728605340574644510555047807799123725186704194253197056431067858238216434555254845445714892027983384091130341497663635 | 11863297434617884215790942902772796210048532929674463605763736798412696644035514873244368510062717739035864545720780764144908573971962326341475192156951568 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.55831055,
-0.43577854,
0.48746779
],
[
0.35380506,
-0.42794162,
0.03203633
],
[
-0.82964151,
0.12941323,
-0.44234711
],
[
-1.95847484,
0.25027139,
0.20255595
],
[
4.1307429,
-0.56096498,
-2.46181241
],
[
-0.8202465,
0.672452... | [
false,
false,
false
] | C7H7O | C7H7O | A7B7C | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
] | [
6,
6,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_657"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4439483100285479744328103 | 4439483100285479744328103227517158337562266983767742433018498913165130160003740651060838229141869597664409044209654506276854949780848684348212133587680749 | 2025-04-16T21:56:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,262.914317 | [
[
0.44777311,
1.19741492,
-1.06463976
],
[
-0.55603787,
-0.12797556,
0.44429467
],
[
0.21360053,
0.13375333,
0.68264186
],
[
-0.2537206,
-1.23018425,
-0.01532423
],
[
-0.65901932,
0.15604784,
0.43809048
],
[
0.39613986,
-1.32927... | [] | null | null | null | null | null | -33.238833 | 2.964618 | 1.306448 | null | CO_1021010581916023731081628 | 10210105819160237310816287259392017864815296001732833451130590567745507447581279955100189259211501472967788117828803208152257326916605310988944319097423852 | 11951781712437103728212948650535229708353917509223843767333701633499287320529690931204424916642288614938840733627116450545598940815132811414375264581368758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.53117211,
-0.34575665,
0.45937857
],
[
0.00325962,
0.39007914,
-0.56095782
],
[
1.60061482,
-0.0505604,
0.48071912
],
[
0.58549755,
-1.3988113,
0.220847
],
[
0.18416421,
-0.19090631,
1.48447972
],
[
3.3682944,
0.01447218,
... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
6,
8,
1,
1,
1,
6,
8,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8680"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4435706976552887241728003 | 4435706976552887241728003496838373961941233098651048307285810470909694285404633059576244813294685511996570366473361091099316834049581182312853765960886554 | 2025-04-17T17:35:57 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,385.112674 | [
[
0.2097211,
-1.58903578,
0.73483706
],
[
-0.57831572,
0.43234561,
-0.57992459
],
[
-0.10737439,
1.04794229,
-0.59239549
],
[
0.03333045,
-1.0728415,
0.89387681
],
[
1.30223022,
1.20482953,
1.74886147
],
[
0.02894264,
-0.1506868... | [] | null | null | null | null | null | -58.855296 | 6.743741 | 1.977633 | null | CO_1223971025069380040122561 | 12239710250693800401225614587551320953648464431056683498989965289849902198201866546190704941163884679614447674283080845580580111102223188164572896269447200 | 3115344691576890741203990568698357700661097432490209513120604176732144007750008386205860702883836933552966036430479066693415297806540450721600658990341271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.91114842,
1.60534011,
-2.13982635
],
[
-1.81890322,
1.0736469,
-1.08354722
],
[
-0.35592468,
-0.84581016,
-1.25609756
],
[
-0.82754032,
2.30082678,
-3.01175514
],
[
-0.15193633,
2.30208486,
-0.10183946
],
[
-2.85731676,
1.0... | [
false,
false,
false
] | C8H6 | C4H3 | A4B3 | [
"C",
"H"
] | [
0.5714285714285714,
0.42857142857142855
] | [
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
6,
1
] | 14 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_8563"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4435535148466636906189451 | 4435535148466636906189451590142176038239348667745755983645456978948323982426545190363815633151626758042627119288145003685956145184607106355922294749428663 | 2025-04-16T15:23:10 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,435.588791 | [
[
-0.47802524,
0.10643231,
-0.9930784
],
[
1.89507333,
1.07134137,
-0.55026878
],
[
-0.48515632,
0.56410211,
-0.25692671
],
[
0.71250851,
-0.78228529,
1.07496366
],
[
-0.47585947,
-0.31627869,
-0.6867484
],
[
0.01260521,
0.69081... | [] | null | null | null | null | null | -71.235434 | 5.68232 | 1.894066 | null | CO_5559330845001055124092682 | 5559330845001055124092682833756091298437935144242744012339266095943841773012232283219233189325288199864749042662971279997583083081362460714138509239017609 | 11491094446531429559387961971069025461736488280184598693019759732906497057408281590497466418047873033943831813628650121449537153240758330996607205879885469 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.25887779,
0.92250312,
0.37532628
],
[
1.85986483,
-0.4214115,
0.45511236
],
[
1.95416975,
1.6103408,
0.86875384
],
[
2.13837399,
-0.33753436,
1.48921667
],
[
1.27630627,
-1.32700107,
0.39221391
],
[
-0.81345265,
0.65660654,
... | [
false,
false,
false
] | C7H11 | C7H11 | A11B7 | [
"C",
"H"
] | [
0.3888888888888889,
0.6111111111111112
] | [
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6
] | 18 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_2014"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4441314290210931478851023 | 4441314290210931478851023459771077318809492906139116803956093921160578337313681769320719722866414424871071124114461738845767405933766537155546524102791077 | 2025-04-16T17:10:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,415.932996 | [
[
-0.69593675,
2.85354478,
0.00241051
],
[
0.72879695,
-0.7407788,
-0.53841139
],
[
-1.37321434,
-4.18257706,
0.09173001
],
[
2.65670469,
3.7257614,
-1.7298339
],
[
0.45641179,
-0.48269665,
0.47859833
],
[
-1.29238581,
-1.505834... | [] | null | null | null | null | null | -51.586154 | 4.892004 | 2.028724 | null | CO_1089401937549849081051834 | 10894019375498490810518340322152279693629548157396292646654611172265504469948568751120512953915768719598873177657448734237132908741308530845312926939816790 | 4675650135775977159581134553217307473091849020621251012663049443124229824260511795053714300861938488446936472893099629911338827041772329759448269589601734 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01895254,
-0.77263663,
0.07554152
],
[
1.23062267,
-0.47133827,
-0.43873243
],
[
-0.48711422,
-1.64496708,
0.13732661
],
[
0.8526549,
0.85521643,
-0.13665933
],
[
-0.426438,
0.55736022,
0.21277597
],
[
1.55788373,
1.7245082... | [
false,
false,
false
] | C5H6O3 | C5H6O3 | A6B5C3 | [
"C",
"H",
"O"
] | [
0.35714285714285715,
0.42857142857142855,
0.21428571428571427
] | [
6,
8,
1,
6,
6,
1,
1,
6,
6,
1,
1,
8,
8,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7203"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010144149614982525613064 | 10101441496149825256130647718573017751906521050110966757711833783822690746323431954125887351338441308960102850364653409984490593637288377175645878269270038 | 2025-04-16T16:49:28 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,337.846265 | [
[
-1.14951011,
1.52256764,
-0.19213869
],
[
-3.26351071,
-1.47254637,
0.70722119
],
[
0.87318937,
0.13526473,
-0.38039317
],
[
3.53909357,
-3.32804026,
2.12797886
],
[
-1.08381682,
1.28075281,
-0.41639881
],
[
-1.40024645,
1.743... | [] | null | null | null | null | null | -44.125508 | 5.303709 | 2.318365 | null | CO_1149390417179191677896337 | 11493904171791916778963375864703154211318041141436668935969576452142490956386054782154295760974080531554165811652547565216764181040261584956260142388797794 | 5517050022041441985732206755533785500334917808105569263691526391571128224767260780221665358880720198879060724177970234405371287307618358615150089222812980 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.563581,
-0.89298616,
-0.90288777
],
[
1.7661286,
-0.21485839,
-0.00451612
],
[
0.807261,
0.33742699,
0.46815639
],
[
3.60576386,
0.74577141,
-0.61267534
],
[
4.616976,
0.73739689,
-1.27326281
],
[
3.15541265,
0.84263066,
... | [
false,
false,
false
] | C5H4O2 | C5H4O2 | A5B4C2 | [
"C",
"H",
"O"
] | [
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] | [
6,
6,
8,
6,
8,
1,
6,
6,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6903"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010159395118459218321267 | 10101593951184592183212671622577155181006204321116341118180370107006923675694191423737105284028183452312272456563192115983890433392143534719988077555985051 | 2025-04-16T16:31:52 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,402.27896 | [
[
-3.05352207,
3.02520408,
-1.02635643
],
[
2.52936056,
-2.32126096,
1.65261741
],
[
-0.69045441,
0.27649885,
-0.17152955
],
[
0.16802471,
-1.19426946,
-1.17665926
],
[
-3.3338026,
1.02460263,
-4.02592115
],
[
-0.68049714,
-1.01... | [] | null | null | null | null | null | -53.686444 | 5.326546 | 2.550565 | null | CO_3243341694279564324348126 | 3243341694279564324348126496729941044656497452852167049647973845400308148373033110047829063730772887853048279337611774231232753497455045871451305654937646 | 12460569542142163040651187208023665031203415875273086488505055982537552164419401875424205388793635412903401995373912076666190529476355914980664612181568827 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.13935091,
1.44302173,
0.65473892
],
[
0.75508253,
0.67703616,
0.8348062
],
[
-0.46345957,
1.39566793,
-0.42461906
],
[
0.99048695,
-0.11821885,
0.0514752
],
[
2.06607012,
-1.00443828,
-0.53531442
],
[
2.63527229,
-0.5856915... | [
false,
false,
false
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
8,
1,
1,
6,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2404"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010141131098453445103104 | 10101411310984534451031045514193707856128472402674500558736153677280410851951752349317130787878658005764763018189498299034055245490737597125877112561480631 | 2025-04-16T17:23:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,271.951918 | [
[
2.26625078,
3.28024728,
-0.11099082
],
[
-0.0521314,
-0.24030617,
-0.24336362
],
[
-1.41077126,
-1.52498196,
-0.96264535
],
[
0.34096356,
-0.30852362,
0.16201562
],
[
1.70956156,
-0.95589464,
1.8664791
],
[
-1.46971287,
-1.803... | [] | null | null | null | null | null | -38.197144 | 4.84836 | 2.490927 | null | CO_3869581704682075064615792 | 3869581704682075064615792151396237484397231077243007609586330079581829345926961337299250502018465512675188110819557373970932032348028835436030865442923071 | 11678294343191029742235056725446161051097726373994583069743731658864739584918319656415164170131616554657135154953203505255569430577305009706644219313950712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.07796105,
-0.41262959,
0.97644317
],
[
0.22530306,
-1.43493225,
1.31828426
],
[
0.63048314,
0.34339994,
1.71251701
],
[
-0.96634974,
-0.09868874,
0.77831362
],
[
1.70919468,
0.86166113,
-0.5166662
],
[
0.88582245,
-0.1942907... | [
false,
false,
false
] | C4H5O | C4H5O | A5B4C | [
"C",
"H",
"O"
] | [
0.4,
0.5,
0.1
] | [
6,
1,
1,
1,
6,
8,
1,
6,
6,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_5033"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010298634197622052572699 | 10102986341976220525726997020696168834664470010805449879725580797753232368099065475287103438429439816786615966614645897289234102302639017682023804025769816 | 2025-04-17T18:16:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,182.131582 | [
[
1.96721054,
1.14251824,
0.42640854
],
[
-0.33949768,
-0.95988923,
-0.4104854
],
[
-0.07301406,
0.72726493,
-0.61255113
],
[
2.51905959,
-0.01701915,
-0.21535399
],
[
-5.60720752,
-1.76238174,
1.48023518
],
[
-0.22925037,
0.476... | [] | null | null | null | null | null | -23.082183 | 6.061177 | 2.236514 | null | CO_5054943789845517485812347 | 505494378984551748581234772228722937891040395456112184984674160756828451555210997483656029334842351163378566591818926976593134045900255758218845894673277 | 711570344871848594746171497441995682826701618028454394575033807883747312620087008124669540441421219479610287155153030583859049942100415837378004400801888 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.17292421,
-0.46321539,
-0.12756758
],
[
0.15798639,
0.4484886,
0.16150069
],
[
0.91661574,
-1.55284913,
0.01955001
],
[
-0.81684562,
0.11303415,
0.26245955
],
[
2.8117695,
0.05849763,
-0.16345758
],
[
3.29259783,
-0.94663607... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
8,
1,
1,
6,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1869"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010365659302603443210271 | 10103656593026034432102716597126294593116518780779780826953819605451372288638522957498701474852877344705862593001841753529322025327883131222380213354507889 | 2025-04-16T20:26:39 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,239.652558 | [
[
-1.0053765,
1.18694601,
0.22262887
],
[
0.91704707,
0.31653122,
-0.37448852
],
[
0.23359566,
-0.81020182,
-0.38889058
],
[
-1.07865987,
-0.95353533,
0.36183609
],
[
0.58151557,
0.1506551,
0.40302489
],
[
-0.13464802,
-0.003825... | [] | null | null | null | null | null | -35.370051 | 1.858234 | 1.036293 | null | CO_8246918597191725268661782 | 8246918597191725268661782460496925642984514686758959480217355244323663254993379204680506412165962638404225395908941591078492402446448776140719646861443395 | 4310746045804334824453816738920883818140325182996838036573848937702272260805841550746336791655567807449296696945506536985665070140351307749519454197954183 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09472694,
-0.0991235,
-0.74742574
],
[
0.3773069,
-0.07148725,
0.67470393
],
[
0.36538243,
0.94832514,
-1.10355928
],
[
-0.14291571,
-0.5724191,
1.46019826
],
[
1.13809978,
-0.86714319,
0.39532182
],
[
0.86361157,
0.80862896... | [
false,
false,
false
] | C4H6 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_4989"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010389747790992116942585 | 10103897477909921169425856715194960704043052965176690142040344287214360106348783075635957201172849771502577335592243661066752501772752871292472913584694240 | 2025-04-16T21:44:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,137.772958 | [
[
-0.21846731,
-4.12741094,
0.43755662
],
[
-1.174058,
0.97767703,
0.02275021
],
[
1.45225629,
0.44985688,
-3.45744748
],
[
0.81139005,
3.28647774,
-0.25049529
],
[
-0.87112103,
-0.58660072,
3.24763593
]
] | [] | null | null | null | null | null | -18.855926 | 4.156285 | 3.253774 | null | CO_1187242199024853910703883 | 11872421990248539107038838676443524459095771697204466873139934194752122188028005285766538106569095255551498793566380204469103186583590697217890524530503175 | 9113636277952777752871977380206873617131202750644188212417980008167027056836561709837243340510657222779716809496737479151673765775212701449310746455596630 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.90663592,
0.371018,
0.95680501
],
[
2.93639872,
-0.03527745,
0.13229947
],
[
3.39499049,
-0.254989,
-1.01187761
],
[
1.40321768,
-0.88493355,
1.22515636
],
[
3.76055246,
-0.07727564,
-2.14536668
]
] | [
false,
false,
false
] | C3H2 | C3H2 | A3B2 | [
"C",
"H"
] | [
0.6,
0.4
] | [
6,
6,
6,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_3695"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011522595728234073215953 | 10115225957282340732159536904567593838162431023332196174946130355580457753639157857531801093299862342924910713222980735644898473344349669339771050612658945 | 2025-04-16T21:09:02 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,222.693415 | [
[
-0.52598783,
-3.16098503,
0.44373243
],
[
1.01790466,
0.0356834,
0.73173112
],
[
1.35166171,
-0.54533348,
0.47887417
],
[
-0.74836204,
0.98677139,
-0.25144176
],
[
0.26067558,
0.47814448,
-0.45331083
],
[
0.58994702,
-0.229447... | [] | null | null | null | null | null | -35.186686 | 6.362627 | 2.568664 | null | CO_1573872070610104983813396 | 1573872070610104983813396193199672754366366888762144541223700607353470168480002488131844331024113063014490439759887265624770994839764822645943018641509515 | 9596366584500336445460151991259422828179250535226213708414095134964589448005539734537040757216025437298391897258218532533354741589314735911237959721133517 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03574515,
0.12034192,
-0.73902988
],
[
1.11120077,
0.30259791,
0.35356665
],
[
-0.93590612,
0.72049205,
-0.72952899
],
[
-0.18293351,
-0.99917471,
-0.66032062
],
[
0.47305794,
0.15701472,
-1.73150795
],
[
0.65988836,
0.58628... | [
false,
false,
false
] | C3H7 | C3H7 | A7B3 | [
"C",
"H"
] | [
0.3,
0.7
] | [
6,
6,
1,
1,
1,
1,
1,
1,
6,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_6855"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011564017451413207094876 | 10115640174514132070948765453141449348816282532284111331687013817720791305330256005768012439968808560920745889482207542323375165661187200337486739201755264 | 2025-04-16T18:18:40 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,368.420999 | [
[
-1.08018296,
-1.62865511,
3.20871995
],
[
0.90329266,
1.3607056,
0.42551887
],
[
0.24766797,
0.62734459,
0.79029662
],
[
0.69477492,
-0.55424785,
0.28898879
],
[
1.83190061,
1.88095752,
-0.62077514
],
[
2.06692344,
1.48952673,... | [] | null | null | null | null | null | -50.322201 | 6.222355 | 2.50248 | null | CO_8441778056548478625168149 | 8441778056548478625168149434221474811928854250152062278327174708101988254967736924699782047659462894761432670065810198932696660653351260653702184017261416 | 4533836336275331410680898168146972469344800320744114046521837611586344755313161849685780031470496829063264322394080687567786689622790532600343897886329930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.19205134,
-0.4789961,
1.69027472
],
[
1.67291704,
0.43589703,
1.48810112
],
[
0.82603906,
-0.64137886,
2.70646469
],
[
1.84143267,
-1.3072082,
1.4742424
],
[
0.10531508,
-0.57532639,
0.70963868
],
[
1.00939931,
-0.81210149,
... | [
false,
false,
false
] | C4H8O2 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
1,
1,
1,
6,
8,
1,
1,
6,
6,
8,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_24"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011529516816738604498458 | 10115295168167386044984581375423483512333474329999412209111394269546282906060768508748435880617183469684874946562662175730134591025014042201329857546322729 | 2025-04-16T21:12:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,163.90874 | [
[
0.75757847,
-0.33701163,
-2.73602492
],
[
-0.14621424,
0.28841268,
1.38930425
],
[
-0.25013149,
-0.28616922,
0.1878672
],
[
-0.36084375,
0.33495904,
1.15886543
],
[
-1.00189583,
-0.40532174,
0.89773559
],
[
0.07011863,
0.59426... | [] | null | null | null | null | null | -21.635119 | 2.858904 | 1.309349 | null | CO_6854210151367796369594163 | 6854210151367796369594163113547201508733085391773747001465440994454274598008022664557173414760355383570705530223960936819866651294116264710231397505739032 | 351926418870104243970870713054879535464394835282565855425230194327673791883172373812423542477080191743931449249228498289576417614739774484070828534847963 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.80684252,
-0.30644824,
0.36543288
],
[
-2.13234841,
-1.27007951,
-0.10272114
],
[
-1.31019842,
-0.14773169,
1.31829532
],
[
-1.36200598,
0.21125312,
-0.53681713
],
[
5.44134309,
0.33118993,
-0.28199117
],
[
5.2319206,
-0.49... | [
false,
false,
false
] | CH5O | CH5O | A5BC | [
"C",
"H",
"O"
] | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
6,
1,
1,
1,
8,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2262"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011691481536218070563917 | 10116914815362180705639176155498897289976993493486939716435260425645096394384284755400076573306386462263259217750161218572578464003665183738598487136654402 | 2025-04-16T21:44:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,303.326341 | [
[
2.14610318,
2.12534191,
-0.90137436
],
[
-2.173805,
-1.49607973,
0.36659491
],
[
-0.98316325,
0.03045634,
-0.3885046
],
[
-1.5084551,
-1.226027,
1.25743943
],
[
0.37058394,
-0.68366467,
-0.13973967
],
[
0.18554591,
0.43442758,... | [] | null | null | null | null | null | -45.193527 | 3.152033 | 1.798768 | null | CO_1244010384577184078582067 | 12440103845771840785820673094100690547270055752498650231235230504702772533983350911935750511467249078943100756205703461902012893736834972167849595927891557 | 10626904100560543146374876061035678261428405819234603056562140424229511485029671129724886905125775449513233801028115785256008238065590477126780301721850783 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.24386108,
0.56513929,
0.06893054
],
[
-1.01052015,
0.01894551,
-1.35585278
],
[
-0.25985246,
0.53550923,
0.63824736
],
[
-1.93275646,
-0.04851846,
0.54309118
],
[
-1.63055109,
1.62286708,
0.11294779
],
[
-1.07314939,
-1.094... | [
false,
false,
false
] | C3H9O | C3H9O | A9B3C | [
"C",
"H",
"O"
] | [
0.23076923076923078,
0.6923076923076923,
0.07692307692307693
] | [
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9091"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011844381752114648572062 | 10118443817521146485720621739763655569972280152249603274687560713890096874005693033142413675343687265525290248250662126556566453980577419979262267280620548 | 2025-04-16T18:47:54 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,401.239536 | [
[
-5.88842569,
-3.08769876,
3.04882086
],
[
3.82096159,
0.26580454,
1.83454914
],
[
0.74744509,
0.04851214,
-0.23299949
],
[
1.33198877,
0.10939036,
-1.52857107
],
[
-3.86772596,
1.03735429,
-1.04424794
],
[
-0.87399433,
2.39153... | [] | null | null | null | null | null | -49.589181 | 7.314557 | 3.208111 | null | CO_6613587705194473951479588 | 6613587705194473951479588514736405884038141750246093494892699302541331868490747437978888015112186681020182003935108597165250348859763804651572155915029857 | 4016838899768341695840835479226262696378440412934849901241805727020871747323488727789078532161290218592900508554002402394818422233017981026124614628494001 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.42084807,
1.15998383,
-0.4209401
],
[
2.57747038,
0.69988054,
0.05784521
],
[
0.88126164,
1.91682943,
0.21943346
],
[
1.10476859,
1.35772971,
-1.42312984
],
[
0.68342191,
-0.20268791,
0.05074396
],
[
1.31747325,
-1.30966431,... | [
false,
false,
false
] | C6H6O2 | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
8,
1,
1,
6,
8,
1,
6,
6,
1,
1,
6,
6,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_5924"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011840471148635257824527 | 10118404711486352578245274928496296761276830039880638397149939787302764443571960315348810991411485872101620095489377669669443261993358287682144653969173762 | 2025-04-16T17:50:49 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,258.433666 | [
[
-0.32991798,
-0.85630485,
-0.33908949
],
[
-0.00121834,
0.34640397,
1.29161899
],
[
0.05182358,
0.41873263,
-0.17414743
],
[
0.09062258,
0.37469754,
-0.11613736
],
[
-0.57209558,
-0.12130798,
0.05295011
],
[
-0.08345017,
0.012... | [] | null | null | null | null | null | -40.433219 | 1.337265 | 0.680593 | null | CO_1544753725884155386821999 | 1544753725884155386821999999986777621299102427268965487910588710220149351609920739097159235550684338396775852530841503262336686973089271368616977891326826 | 4361264241148130556296277702417051742910458858335438185636434408714615847141970632184638643590330628002572822212762648305987402765591888149179599035496151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.35172867,
0.57809064,
-0.38559699
],
[
0.34550969,
-0.50069379,
0.36327517
],
[
-0.14267026,
0.64885793,
-1.45148313
],
[
-1.37898044,
0.7815988,
-0.07084279
],
[
1.41452732,
-0.24986566,
0.57811877
],
[
0.364028,
-1.488650... | [
false,
false,
false
] | C4H7 | C4H7 | A7B4 | [
"C",
"H"
] | [
0.36363636363636365,
0.6363636363636364
] | [
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1
] | 11 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_5270"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011876005700046121541227 | 10118760057000461215412273723892959525635858313676248000271016512785968316493641689485367450530250719166046123842269578086596366258794549725358166357918243 | 2025-04-16T17:09:36 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,418.071729 | [
[
0.5827256,
-0.62503066,
-1.32917605
],
[
-3.19660863,
1.70522675,
-0.87465063
],
[
-0.23860786,
-0.03232868,
2.67953373
],
[
-3.12222399,
3.77570032,
1.05841933
],
[
2.08909422,
-2.17994628,
1.28373474
],
[
-0.76717096,
0.6018... | [] | null | null | null | null | null | -64.378472 | 5.264323 | 2.366408 | null | CO_1311925463519749706990399 | 13119254635197497069903994592620298483644243244123992258535891002056997110870103477511864987185166423543094891896742693413621766480737243001956748246417469 | 238702374597030093964051824968738764492474082613204533639546951315116565417141649789170798806228970614675758114357856743705814120883551716728042935450743 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.39890552,
0.79102705,
0.51044219
],
[
2.09705282,
1.01574906,
1.68741182
],
[
1.52479431,
0.85615992,
2.53093248
],
[
1.21597229,
0.039308,
-0.7952765
],
[
1.47431866,
-1.19438485,
-1.06012415
],
[
0.58206196,
0.57278973,
... | [
false,
false,
false
] | C8H8 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
1,
6,
6,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 16 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_7233"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011937250231387957170203 | 1011937250231387957170203739179200001535387949508567197041755599730703496131855776639016791857766382298027522707238674286174418075613033213924192523477299 | 2025-04-16T21:27:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,228.75183 | [
[
-0.51486936,
3.633243,
0.94962816
],
[
-0.73723674,
-2.58359615,
-1.79547224
],
[
1.26557229,
-1.05749482,
0.84820761
],
[
-1.22444167,
0.20547951,
4.96418871
],
[
1.58284682,
1.44084146,
-1.36506103
],
[
-0.93065794,
0.507181... | [] | null | null | null | null | null | -29.570064 | 5.117094 | 2.631501 | null | CO_1301482205515712797662818 | 13014822055157127976628180632256214085095484604102669587484935247571461881597409437218462493900132922263840468813153781347814669445290358826115533102118226 | 285017150767818040318249854794907775817064145372654727717902670294410716458136167016421675765207581233087514801187695543507562721153132886652832720156016 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.98415639,
-1.01285719,
0.53611053
],
[
-1.28527361,
-1.66574252,
-0.0379238
],
[
-1.58482331,
-0.25324688,
0.22054482
],
[
5.31977131,
0.6572294,
-0.46525947
],
[
3.86502222,
0.52717932,
-0.13351711
],
[
5.89533085,
0.87582... | [
false,
false,
false
] | CH6O2 | CH6O2 | A6B2C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
8,
1,
1,
6,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7710"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012089321646713800057061 | 10120893216467138000570610875348505168590525597474527968351937518461300416585351300054800753353451333613268699897747699149094797335802550005874490190256090 | 2025-04-16T17:18:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,337.436508 | [
[
1.46414715,
-1.3270281,
1.14991794
],
[
-2.15603768,
2.03064892,
-3.89423112
],
[
-0.14992843,
-0.48469217,
-0.59923162
],
[
0.45715037,
1.61815318,
4.21228677
],
[
0.19655876,
-1.39541531,
-0.47408201
],
[
0.02114547,
-1.3037... | [] | null | null | null | null | null | -46.773589 | 4.892552 | 1.868378 | null | CO_1152178291183631768295776 | 11521782911836317682957768379287319470784901445671080428259010930869939393709947114211706013727439963961716529431503741370716814851548901549911583732792021 | 7679736698408896678831554580037288000918993187635561389437966627848764776253163209616030371583519075160723269372420111355254708850018623406576860945104128 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03890233,
-0.40599689,
-0.2619752
],
[
-0.74312668,
0.2927041,
-0.96263266
],
[
-0.58472187,
0.18739314,
-1.91452532
],
[
-0.18880458,
0.20592472,
1.01729083
],
[
-1.12791569,
1.44044013,
1.34554556
],
[
-0.33152606,
-0.4569... | [
false,
false,
false
] | C4H6O2 | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
8,
1,
6,
6,
1,
1,
1,
1,
1,
6,
8
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9206"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012004090193027547075132 | 10120040901930275470751326009273670818388618630957564334313164476423288628010813178076308225501707852058809580513486213744439085816698695698301062785497905 | 2025-04-16T21:12:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,440.409299 | [
[
1.81695319,
0.76360028,
3.75086351
],
[
0.63423639,
-0.2339742,
-0.98308189
],
[
-0.24150518,
-0.19980371,
-0.48552762
],
[
-0.04933452,
-0.00823952,
0.23234803
],
[
-0.35975429,
0.02839197,
0.59591792
],
[
0.31839369,
-1.7040... | [] | null | null | null | null | null | -63.359453 | 4.474972 | 1.541912 | null | CO_6368703364282802564556329 | 6368703364282802564556329662448353254189439891881195574245924360628380285905837640214898608605210994716931480456399190339384595209078182962207059916254530 | 11855005191467304687739543824733066490109478665757591718954930042738846995355507171157139717112727165218459862156903874491034758043551743186311991567758619 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.70088578,
1.07962342,
0.58968175
],
[
0.93858355,
0.00383806,
-0.37226081
],
[
1.98123952,
0.15810407,
-0.72056081
],
[
0.8675856,
-1.0434243,
-0.03077421
],
[
-1.0606707,
-0.13999561,
-1.55113468
],
[
-0.28184502,
0.4909075... | [
false,
false,
false
] | C6H11O | C6H11O | A11B6C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.6111111111111112,
0.05555555555555555
] | [
6,
6,
1,
1,
1,
6,
8,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2557"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012140385433471123656102 | 10121403854334711236561021319938591702021641624430318354822395613194879700690838713755374578650033708346254830850332581153914911750658070634533705135179558 | 2025-04-16T16:26:57 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,331.447876 | [
[
0.6424473,
-1.80614398,
-3.2732518
],
[
-3.17977102,
1.1860649,
4.77657014
],
[
3.17806948,
-1.55891308,
0.01566566
],
[
-0.99163348,
-0.17660847,
1.03901558
],
[
0.48828092,
-0.21633689,
-1.74608083
],
[
0.42120414,
-0.055881... | [] | null | null | null | null | null | -49.402155 | 8.687438 | 3.221186 | null | CO_1151796499387899522889848 | 11517964993878995228898489713749300759746149996196326911365914967346356594819760227152540971932351981410776322085972809107075747970318783504799277377195304 | 4158450225674384272274210340342066557559008085505463954768887708627246194819570921971913138482583568002012681019721325294514993515887409484563588829968527 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.45530798,
-0.76301707,
-1.71799233
],
[
1.15142563,
-0.21779265,
-0.659911
],
[
2.39283768,
1.26483784,
-0.89540799
],
[
0.71147962,
0.22428156,
0.55411435
],
[
0.21267374,
0.48537204,
1.68059857
],
[
-0.43653834,
0.74941589... | [
false,
false,
false
] | C7H5 | C7H5 | A7B5 | [
"C",
"H"
] | [
0.5833333333333334,
0.4166666666666667
] | [
6,
6,
1,
6,
6,
1,
6,
6,
1,
1,
1,
6
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_8942"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010694752387238634808267 | 10106947523872386348082678176960914516760748728457267582499429693997692743715719554200754209531947772486311242804374313798399987845457311161707234166421324 | 2025-04-16T21:44:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,310.028762 | [
[
-1.29368129,
-5.03618621,
0.74605129
],
[
1.92395841,
5.98000015,
-1.21674398
],
[
0.21017807,
0.11157131,
-0.65747508
],
[
-1.22307601,
-1.16768955,
0.67540668
],
[
0.06516259,
0.21712565,
0.39369197
],
[
-3.16779629,
1.37974... | [] | null | null | null | null | null | -39.664594 | 6.398631 | 2.458793 | null | CO_5473579789261820291681767 | 5473579789261820291681767572952065294016277194712895812366593175798250261776841313471197331413267428771597682289458916337497084261209762017909292270971403 | 2806959463256861685144257708213271979823224483078981478848537923917667492680587549079120754794199903012009942028208722687153645626271745459796670727549845 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.45030821,
0.22932798,
-0.17882197
],
[
0.89855322,
1.26847091,
-0.26597364
],
[
0.23159399,
-1.21049834,
-0.37288673
],
[
-0.17833604,
-0.65439691,
0.76246679
],
[
-0.74872856,
-0.76902663,
1.67652364
],
[
3.57449896,
0.5463... | [
false,
false,
false
] | C7HO | C7HO | A7BC | [
"C",
"H",
"O"
] | [
0.7777777777777778,
0.1111111111111111,
0.1111111111111111
] | [
6,
8,
6,
6,
1,
6,
6,
6,
6
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1265"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010997460885920796349115 | 10109974608859207963491157706925880484577301477529803103674178049425602874380134784953866808528542909700110540533150916718370586115085101939975977293038501 | 2025-04-16T20:58:52 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,292.120448 | [
[
4.01471868,
1.29839079,
2.13722152
],
[
-4.00585167,
-3.26628663,
-7.73620909
],
[
-1.2397331,
4.96531716,
6.74667264
],
[
0.86586391,
-2.02814815,
-1.18639375
],
[
-3.24460029,
-0.89093525,
-0.2424372
],
[
-1.66844287,
0.0096... | [] | null | null | null | null | null | -35.474219 | 9.304 | 4.514714 | null | CO_6617184198049207571695308 | 6617184198049207571695308131656040023535776582349946961273138820200148252331214615124003213975789904498739717378770793509230546114251269411199730550810121 | 8672367838474197522626328418947651471598944835440697006576256897635196045429849137549591459941051922875149487754285363705893786779931039146989128731481770 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.64371453,
-1.02409602,
-0.56935414
],
[
0.4407372,
-0.64263791,
-1.04917615
],
[
0.40757878,
-0.20030451,
0.09494882
],
[
0.92540619,
0.76787131,
0.91699361
],
[
4.93059897,
0.65170737,
0.21056225
],
[
3.57901928,
0.41100703... | [
false,
false,
false
] | C7O | C7O | A7B | [
"C",
"O"
] | [
0.875,
0.125
] | [
6,
6,
6,
8,
6,
6,
6,
6
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_1572"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010928055102168865361309 | 10109280551021688653613099969535356442887311342363111552076650530313140311267232693003542762285719934724540582319292429744789546086308359246511865410251103 | 2025-04-16T17:45:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,146.88121 | [
[
0.82399792,
-2.94374247,
-0.80764511
],
[
-0.52778183,
4.24299387,
1.00114202
],
[
-0.24311589,
-1.26440855,
-0.17925553
],
[
-0.3245418,
0.24731979,
0.30964486
],
[
0.2714416,
-0.28216264,
-0.32388624
]
] | [] | null | null | null | null | null | -15.26769 | 4.391336 | 1.974693 | null | CO_5670137103946076009765132 | 5670137103946076009765132755217362350374657084343427834537928723167802207466115913062743026869122955061249611720269340614925867187881058787145289335548891 | 11495410821198649442883539137579788072259837157219283776972548609948541723763418620979224574235007825813940118284872856677809656340926743851317795186180759 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.42488928,
-0.62002119,
-0.18230726
],
[
0.0463946,
0.48501339,
0.15681659
],
[
0.01027261,
1.57797111,
0.37498911
],
[
3.70322989,
-0.0256649,
-0.041521
],
[
3.0844042,
0.43809187,
0.58777162
]
] | [
false,
false,
false
] | C2H2O | C2H2O | A2B2C | [
"C",
"H",
"O"
] | [
0.4,
0.4,
0.2
] | [
6,
6,
1,
8,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8433"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1010944258648157195127073 | 10109442586481571951270731694893453110562396376869260522833380137552367562680703882865845652695584683059153185764715361507416211270932632554320063572030491 | 2025-04-16T18:31:03 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,474.40563 | [
[
-1.64968682,
-0.36684162,
-0.75698463
],
[
0.42597838,
0.85254983,
0.38294171
],
[
0.72891589,
0.61157529,
0.29301013
],
[
-0.95994417,
-0.8211893,
-0.95004869
],
[
-0.4685883,
0.17716713,
-0.99527795
],
[
1.0932118,
0.4544313... | [] | null | null | null | null | null | -67.883517 | 3.482382 | 1.445207 | null | CO_4899301696362797441573146 | 4899301696362797441573146181718421974594001993332970667915819408794928023804896143065903222902760596302162613489253941847033885036723394710728571606798238 | 2718868866532998698743363283083457698655011305934137327637073525475524912412789723252823756835849810404083575984748220734097667979552008354332193509060695 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.35901353,
-0.31487579,
-0.61055431
],
[
0.41088289,
0.463293,
-1.66975652
],
[
0.95332067,
1.39532602,
-1.64990218
],
[
-0.14185806,
0.40685041,
-2.56469683
],
[
0.97780835,
-0.07148864,
1.8351973
],
[
0.94422156,
-0.3829159... | [
false,
false,
false
] | C6H10O2 | C3H5O | A5B3C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
6,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2115"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011029108205584026557164 | 10110291082055840265571647314378656975216128997810092904280982314407377185418895382877675182727095410863946205330248265005473379986453391685928595962902884 | 2025-04-16T17:03:14 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,241.138689 | [
[
0.90676012,
0.1966004,
2.3731254
],
[
-0.85922369,
0.72481758,
-2.18331645
],
[
1.14820088,
0.63592065,
0.01476953
],
[
-1.48264498,
-1.1156285,
0.28277026
],
[
1.24704323,
-1.31261125,
-0.57890276
],
[
-0.96016329,
0.87151586... | [] | null | null | null | null | null | -36.856182 | 2.548056 | 1.450118 | null | CO_1054547502689201040827604 | 10545475026892010408276043216103548019750535110108718269998253171445669050117071074922554483599901424855136353252748636144524388665008498004995885914740701 | 9247183128509222136840855456903314152333344323145537078285466963272049752693032506777985006869430899458395603512998104424369186779917745069405382168142507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02139423,
-0.07221921,
0.66164755
],
[
0.01993403,
0.04663565,
-0.66524226
],
[
-0.24902861,
0.76698936,
1.32671153
],
[
0.53217696,
-0.8733876,
1.16206775
],
[
-0.68500801,
-0.52122106,
-1.28093005
],
[
0.419259,
0.9324646... | [
false,
false,
false
] | C4H6 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_2520"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011104648549374417665131 | 10111046485493744176651312743299580102162137582061852779642645523730719087928087299090064770490347594713803239869455099315121877694529169653752761622028816 | 2025-04-16T19:02:16 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,162.25918 | [
[
0.23095306,
0.04907518,
-0.09767025
],
[
-0.08770892,
-0.21944119,
0.16442071
],
[
-0.05337628,
0.17054272,
-0.08255712
],
[
2.54746728,
-1.01796913,
-2.06275294
],
[
-2.22796287,
0.96921066,
2.32285251
],
[
-0.40937228,
0.048... | [] | null | null | null | null | null | -16.927721 | 3.432317 | 1.335523 | null | CO_1090739182767502189737220 | 10907391827675021897372200137672525025208679816280256982300442001134379255273764510253422005125492089767221113776633282649610515126653303060167382469067122 | 10907391827675021897372200137672525025208679816280256982300442001134379255273764510253422005125492089767221113776633282649610515126653303060167382469067122 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06787158,
0.05055759,
0.03108075
],
[
0.13500387,
-0.9835493,
0.34966597
],
[
0.67373176,
0.38112155,
-0.7200141
],
[
3.36201909,
0.2453235,
0.47679409
],
[
4.40048398,
-0.16776661,
-0.36773406
],
[
5.2454817,
-0.26039935,
... | [
false,
false,
false
] | C2H3O | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
1,
1,
6,
8,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8564"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011229473437244522645240 | 10112294734372445226452405209687897912667699738216955310165797834746479315806663205192323750416919274542139081361370129674274682017585312880421628636367690 | 2025-04-16T18:16:41 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -2,098.609355 | [
[
-0.74655465,
0.9684925,
0.24257473
],
[
0.75575356,
-0.96493744,
-0.24183283
],
[
-7.02113954,
-1.85143497,
-0.53519957
],
[
7.01194064,
1.84787991,
0.53445767
]
] | [] | null | null | null | null | null | -10.186041 | 7.280841 | 4.261954 | null | CO_1004261996996562783746695 | 10042619969965627837466954153965206725034230692996674934123606764770336836278032333660604630012561147905472342309542955997526765285613151065106653877072552 | 2716269875376042150594158798143256662750082877466933280882079038234752366555001030729937750273181223037817423796043307446079331197852878402558864753528569 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.403486,
-0.3218806,
-0.05154557
],
[
-0.08043338,
0.28746939,
0.10108866
],
[
3.40101356,
-0.1526335,
-0.04667749
],
[
4.57187487,
0.15552139,
0.04251968
]
] | [
false,
false,
false
] | C2H2 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
6,
6
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_4960"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011280568294128431947937 | 10112805682941284319479371118709992200686777889960008390778025819310269471279755244713747666102789928187675567631493855675109539315181342463547788611077457 | 2025-04-16T20:12:06 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,255.776783 | [
[
-1.11139973,
-2.25294854,
-3.22616288
],
[
0.39344002,
0.31725982,
0.6300838
],
[
-0.52906037,
1.18309417,
1.68990856
],
[
0.57001575,
0.02655297,
0.52066001
],
[
0.70078874,
0.72211466,
0.38922787
],
[
-1.38677661,
2.58336332... | [] | null | null | null | null | null | -27.12275 | 4.088901 | 1.822099 | null | CO_1291427870241289564023392 | 12914278702412895640233925349400208184376840653899580670163611916315419181021057389204442370902681769051167170959229340423557418533126507569403172848276196 | 10121481165842993664672573693480968611340236788750500474685788931211010308373081339591638472845775725458666444019400268929963389672923789964997005967710918 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.21672815,
0.37270779,
-0.02610078
],
[
-1.33881239,
0.14567786,
-0.88650121
],
[
0.59701248,
-0.21499991,
-0.66813445
],
[
-0.47194174,
-0.12338018,
0.91566071
],
[
-0.0896984,
1.44279077,
0.01855673
],
[
4.95967139,
0.2268... | [
false,
false,
false
] | CH5O3 | CH5O3 | A5B3C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
6,
8,
1,
1,
1,
8,
8,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1025"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1011425649142811072477795 | 10114256491428110724777954113766671421926954361715093976728854195593264041182011123905402222060646361081500374894503049720467650014949220471389710778129242 | 2025-04-16T21:13:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,233.908408 | [
[
-2.17281049,
-2.05986111,
-3.25235264
],
[
2.13116507,
1.05237494,
2.05764802
],
[
1.66369361,
1.20814999,
2.30061588
],
[
0.56421239,
0.60446298,
0.15173987
],
[
-1.06103421,
0.13132489,
-1.01713193
],
[
-0.27284143,
-0.56935... | [] | null | null | null | null | null | -33.70519 | 4.420626 | 2.326193 | null | CO_4855340607198022650436930 | 4855340607198022650436930607849188264858094230085549605267455149540589994653430462109529094145332975235290831883211018416180678527509815589916552793425987 | 3603918243773433666918099269020375238047795219003909521075248191618397499273990230107906616006262102913511479324409738679888764232579823993375500616295954 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.95327843,
-0.04520093,
0.66925841
],
[
-1.54436519,
-0.0107296,
-0.80509926
],
[
-1.35839098,
0.37705132,
1.37443151
],
[
-2.7885201,
-0.73835035,
0.92493207
],
[
-2.35023034,
0.26053417,
-1.43423755
],
[
-1.04890479,
-0.93... | [
false,
false,
false
] | C2H7O | C2H7O | A7B2C | [
"C",
"H",
"O"
] | [
0.2,
0.7,
0.1
] | [
6,
6,
1,
1,
1,
1,
1,
8,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7106"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012319491429780134824530 | 10123194914297801348245306567119598351619275737098709470041908470637064372318101022518035702958507101481360193595819439465199851948385027290718132063699210 | 2025-04-16T15:44:18 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,262.727168 | [
[
0.58363215,
-0.23862136,
-0.19158282
],
[
-0.65187453,
0.47578392,
0.55246028
],
[
-0.877556,
-0.4210873,
-1.13017728
],
[
0.96734966,
0.19679706,
0.77860477
],
[
1.61591128,
-0.75945145,
3.06112389
],
[
-0.84300815,
0.6820608... | [] | null | null | null | null | null | -33.051684 | 4.098279 | 1.761132 | null | CO_9910892855306946081693419 | 9910892855306946081693419786765905596719690773642416140291059309204986551932775444972073138782485719744280708211096709465024038881085945209591142047145926 | 10947397099079428142224953697527193877379265114157790497475955734768648964823915195418524211577249610280955362100509776820116023724590636256260816930408306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.35758617,
-0.69586813,
0.38913871
],
[
-1.02894369,
-0.66932624,
-0.18720811
],
[
0.31079206,
-0.18570089,
1.25198671
],
[
-0.99114834,
-1.15384544,
-1.05353494
],
[
4.43294023,
1.04517853,
-0.7774366
],
[
4.37922049,
0.6014... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
8,
8,
1,
1,
6,
6,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_8343"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012356071971214623717833 | 10123560719712146237178334483914369021734410395232534013576030820612261748263490315027378236731234475365707874096843549713876634609022524639469222287844085 | 2025-04-16T15:44:18 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,265.185007 | [
[
-0.67832761,
0.23463346,
-0.65082523
],
[
3.27891354,
0.27019238,
-0.12890529
],
[
-0.6056583,
-0.19283026,
0.54725902
],
[
-1.99400772,
-0.31347407,
0.23158855
],
[
-1.85372432,
-4.43078209,
-2.00821958
],
[
-0.72446291,
-0.7... | [] | null | null | null | null | null | -35.509523 | 5.205869 | 2.073817 | null | CO_3052295319504797450878114 | 3052295319504797450878114283608126386767992593374050129117403623264300695983344820584685945151237355251892094220017620918701477457723063691073308015795350 | 5927930495351195818159688788795820738278330871332261918937017857452986079161641775536660359707229957134734232320020581588147504223132528522349497829085748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.68878702,
-0.73880832,
-0.20974221
],
[
-1.58906061,
-0.57223397,
-0.63651457
],
[
-2.88360329,
-0.82854393,
0.86303484
],
[
-3.39340124,
-0.7184697,
-1.03340223
],
[
6.38035773,
0.91920829,
-0.14471204
],
[
5.64644238,
0.3... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
6,
8,
1,
1,
6,
8,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_7852"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012493753467986135382173 | 10124937534679861353821732756928296257294718058544566361863456355255457603776972733970445242611434103938367680761465916234089229011826206268470734365400224 | 2025-04-16T18:23:00 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,138.869869 | [
[
-1.58338353,
2.34154388,
-0.26857737
],
[
1.59116917,
-2.34041125,
0.2704318
],
[
1.04084077,
-0.04330074,
-2.26350523
],
[
-1.91866896,
0.7418983,
3.77656279
],
[
0.87004256,
-0.69973019,
-1.51491199
]
] | [] | null | null | null | null | null | -11.335639 | 4.30048 | 2.87129 | null | CO_7241737918739894176032445 | 7241737918739894176032445983120761408009622470673393836573587088724347068620350140545335247260056388510711367910952316011158202999595604124603340358281784 | 8469519440765036422002134824841976950680818889615864637390655531319118627614327313403722861388739506332754030674992261162794629064403385345359447154745985 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.31650745,
0.16725307,
-0.79698492
],
[
-0.1713512,
0.88252581,
-0.87972818
],
[
4.15434522,
0.3433517,
-0.49219975
],
[
3.83668497,
-0.32846065,
0.55339942
],
[
3.99721278,
-1.28612996,
0.70535045
]
] | [
false,
false,
false
] | H3O2 | H3O2 | A3B2 | [
"H",
"O"
] | [
0.6,
0.4
] | [
1,
1,
8,
8,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_5403"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1012877417859494959665618 | 10128774178594949596656180170915959549322962751394511022762165342068684315731185154561898831441744024954280359833776241239941006996161330988686998081278693 | 2025-04-16T18:03:13 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,231.693747 | [
[
1.25252849,
1.57952177,
-4.23301562
],
[
-0.03544879,
0.47944688,
4.96024616
],
[
-0.42078698,
-2.70271731,
-1.20733291
],
[
-0.79871177,
0.64249361,
0.47954164
],
[
0.25748938,
1.53970261,
1.2479856
],
[
-3.34138704,
-0.81900... | [] | null | null | null | null | null | -29.454142 | 4.98349 | 3.289844 | null | CO_3964413196798171422615338 | 3964413196798171422615338892442277228772789925037056748200848174314517427600701127469142016839019165320690154787001057515239083432636154572975112309133241 | 1139477039627962116495951330558319811834676808952379366139076634221279834532523667965527275574030381986778370851135986894953407513802468346467539851775813 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.41733927,
-0.38762605,
-1.6789071
],
[
-0.22335895,
-0.35303972,
-0.53385377
],
[
-0.24453227,
-1.24938876,
-2.24803873
],
[
-0.35444325,
0.48252959,
-2.39716032
],
[
4.7871094,
0.23621909,
0.78038425
],
[
3.82271548,
0.487... | [
false,
false,
false
] | C2H4O2 | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
6,
8,
1,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_378"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4442839809844252734269913 | 4442839809844252734269913877773112175833663826344669599336210940177418851229671749610138818417005631016012835777339970179570629444788087881528552423614360 | 2025-04-16T18:01:36 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,267.035571 | [
[
-2.63116302,
-6.32298006,
1.89400885
],
[
1.82631971,
-0.06548507,
-5.57815951
],
[
0.00367823,
0.00788949,
-0.0028536
],
[
1.17988281,
2.0344657,
-0.03944163
],
[
-1.15152289,
1.04894812,
0.92034656
],
[
0.4414312,
0.03801557... | [] | null | null | null | null | null | -36.338636 | 7.105657 | 2.888804 | null | CO_2657059569726388405430432 | 2657059569726388405430432815958891941106766014802631954642446650356375499778444363290983738774079631682588070272970679537018244131269096465906339536522557 | 10376480409001113046445152883386106411543519585513423694379736575649441668468677124095161863390510866926595377355099628959778872530521679150608399974790488 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.02306232,
0.78313035,
-0.22608743
],
[
0.73107647,
-0.02078686,
-0.66314247
],
[
0.45261651,
-3.82306577,
2.15857233
],
[
1.90734964,
1.81524857,
-0.14955785
],
[
1.2004914,
-1.02870815,
-0.98816305
],
[
0.30304444,
0.307617... | [
false,
false,
false
] | C3H7O | C3H7O | A7B3C | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] | [
6,
6,
1,
1,
1,
1,
1,
6,
8,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_9323"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4443823481073414335955035 | 4443823481073414335955035765457159200043550131739968046609213559013106696519635017966978509322658656154501364968187871016170910607165194724490547846120371 | 2025-04-16T21:38:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,351.288399 | [
[
5.52661412,
0.56008851,
2.51421399
],
[
-0.0688331,
-1.35227897,
0.20149723
],
[
0.07208179,
0.67338816,
0.16533149
],
[
-2.87058456,
1.63690062,
-1.3897586
],
[
-0.56532822,
-1.87437038,
1.07236279
],
[
-1.26745618,
-0.975656... | [] | null | null | null | null | null | -44.871153 | 6.097412 | 2.278957 | null | CO_1009533818332814815901868 | 10095338183328148159018685215925296477099483503326881816454105010717230530766935150370476982062691267194630089113081287301241983513478827558788691050483607 | 2194574261994928815196540756789068086924516164263109184683308738216564587982380384506914131717381408925179962209530347028305639793309118543913895930129490 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.98702234,
-0.7076332,
-0.069679
],
[
1.0307481,
0.03175011,
-0.55696828
],
[
1.87414663,
-1.80936268,
-0.18427138
],
[
-0.05037367,
-0.08029554,
-0.96057226
],
[
3.46313616,
-0.27381764,
0.48911598
],
[
4.13270037,
0.9703254... | [
false,
false,
false
] | C4H4O3 | C4H4O3 | A4B4C3 | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
6,
6,
1,
8,
6,
8,
6,
8,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_4328"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4452703875884863226825656 | 4452703875884863226825656934132943453610845444776241817292341333718726845259344280964210159444158189752452313759366767102097130546522485931280712967869980 | 2025-04-16T20:39:54 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,239.763214 | [
[
-1.58308729,
0.02700845,
0.82607813
],
[
3.58921473,
2.57269568,
-1.25384089
],
[
0.26407607,
-0.5841637,
-0.69663328
],
[
-2.26843168,
-2.01552815,
1.12276585
],
[
3.67061774,
-5.9799866,
0.53398459
],
[
-0.62502919,
2.260379... | [] | null | null | null | null | null | -24.827121 | 7.036961 | 3.368141 | null | CO_9575062703325538012821160 | 9575062703325538012821160091269947858577404923254565257809261614562577461681567126795692567107626010481961135423827026045286819361129403746253789417321694 | 256248261350978870076630715642808376303087477286498116686552643280588405644463227431074605711431795026601392075815308600799445773443041738137316960075070 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.31400381,
0.25878265,
0.45248002
],
[
-1.9102486,
1.55915672,
0.81447728
],
[
-1.44760851,
0.46361299,
-0.48301627
],
[
-2.72860705,
1.7249143,
1.24586049
],
[
5.68004997,
-0.41750212,
-0.72962377
],
[
6.02660215,
-1.642138... | [
false,
false,
false
] | CH4O3 | CH4O3 | A4B3C | [
"C",
"H",
"O"
] | [
0.125,
0.5,
0.375
] | [
8,
8,
1,
1,
6,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_1137"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4460118215370921386417239 | 4460118215370921386417239014069583778418728256644897027580588979766437907107627215475485669767952217856358410752335715124662532972774965450109498945279448 | 2025-04-16T18:33:38 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,115.35303 | [
[
4.21667548,
1.6507417,
3.39253881
],
[
-0.47450088,
-0.75736609,
-2.85162193
],
[
-17.16886813,
1.31605977,
-1.22530038
],
[
13.42669353,
-2.20943538,
0.68438349
]
] | [] | null | null | null | null | null | -10.153938 | 17.262775 | 9.883446 | null | CO_9717457398433766728254801 | 9717457398433766728254801718989806739579066887013195397782297396573098170399782676262959865450424390793793926655479471176710190947406248958286371621115575 | 5744572356143744310340790219681694954140074197377822451952252527633454099027598111169653109044222239650189670280574183782040809687219834357206646595600794 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.84262633,
-0.20372652,
-0.07249156
],
[
0.46267814,
-0.49772541,
-0.99609378
],
[
2.99740762,
0.22205438,
0.05156727
],
[
4.12113668,
0.02344278,
0.10451954
]
] | [
false,
false,
false
] | C3H | C3H | A3B | [
"C",
"H"
] | [
0.75,
0.25
] | [
6,
1,
6,
6
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_3088"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4460293070080559288930039 | 44602930700805592889300398645131028753661694430359665288616619272528455951193331776027016998219190024578497919763239218654592904442051520543375262282248 | 2025-04-17T17:35:57 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,458.366598 | [
[
0.07837507,
-0.09193639,
0.20504682
],
[
-0.02542894,
0.07104488,
-0.05828883
],
[
-0.01564637,
0.01424281,
0.01185833
],
[
0.02978696,
-0.00358636,
-0.02829454
],
[
0.08186649,
-0.04416092,
0.07952507
],
[
-0.11521272,
0.0416... | [] | null | null | null | null | null | -65.562425 | 1.014415 | 0.220052 | null | CO_5325831839271930357037132 | 5325831839271930357037132327194701468282973109812087478787311451795799171256520730827541094367177577084584874924598796753872192009716153519706445659378107 | 869711078506064878699185410527933010150898074281330767425352738471200152215080667335198079495429069605364806905167624765519641531622539965954461073251274 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.04954155,
-0.00686198,
0.09091
],
[
0.74553127,
1.19348788,
0.16490106
],
[
1.36284729,
1.38416104,
1.03741829
],
[
0.66825522,
1.94799073,
-0.61776952
],
[
0.0944208,
-0.93215009,
1.13068997
],
[
-0.6906166,
-0.21713022,
... | [
false,
false,
false
] | C6H9O2 | C6H9O2 | A9B6C2 | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5294117647058824,
0.11764705882352941
] | [
6,
6,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
6,
8,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2326"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4460583796128633801257968 | 4460583796128633801257968551212340122539888733752683528918527257016193199110116106346206557426878243956567858411091586944396148511135729829578904927497293 | 2025-04-16T21:13:40 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,518.292433 | [
[
1.05113399,
-2.23196094,
-2.98782984
],
[
-2.12276787,
1.31854639,
3.26435844
],
[
0.31790776,
0.70929473,
1.94784459
],
[
0.3931604,
-0.3568535,
0.80398815
],
[
0.59524455,
0.0284416,
-2.21712886
],
[
-0.21331027,
0.30413563,... | [] | null | null | null | null | null | -71.637953 | 4.111051 | 1.850735 | null | CO_6748381483005603552325292 | 6748381483005603552325292415826593912215910669169383994142111198212072075031301207834235213723051942716979620834030545781683216317873074117253174118331256 | 13052634584758837923990603590786349991014469976937538932395190347083623802962585921016660746075871974360455422018001274752165233290683877377277666262364532 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.17407857,
1.13180312,
-0.69732839
],
[
1.12119877,
-0.0178288,
-0.52273982
],
[
0.28518381,
1.91078945,
-0.00575864
],
[
-0.89205945,
0.80311868,
-0.81209607
],
[
1.52881593,
-0.29864971,
-1.31192094
],
[
0.46265657,
1.77746... | [
false,
false,
false
] | C5H12O3 | C5H12O3 | A12B5C3 | [
"C",
"H",
"O"
] | [
0.25,
0.6,
0.15
] | [
6,
8,
1,
1,
1,
6,
8,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6216"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4468878790674271254514666 | 4468878790674271254514666841827233507204164086456975810632641887468225151780485756389888369926939036595684804735557903809192040344553018547189857221934260 | 2025-04-16T18:03:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,401.473129 | [
[
1.95786797,
-2.40721808,
0.14237622
],
[
-4.36968632,
3.24960425,
-0.98937938
],
[
0.08284929,
-4.02300828,
1.59221436
],
[
0.49056718,
3.26523984,
-1.0575133
],
[
-0.07923967,
0.31122992,
-0.42302712
],
[
-1.18978992,
-0.0475... | [] | null | null | null | null | null | -49.822775 | 5.534705 | 2.184166 | null | CO_2985130383119425372782087 | 2985130383119425372782087275475272880109110516224957906130278964651118670550378160556886788395709919113181187470742756382171802482378173107211704271074905 | 8148372895968221204763298607165060736136468145272556546747857778944973025001780789547968899592392682646269054736672490890712957631955642800289266279047431 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.47375061,
-1.7374996,
0.56738656
],
[
0.90074734,
-0.66816968,
0.26154872
],
[
0.98173787,
0.55366631,
-0.18591239
],
[
1.1445026,
1.59736728,
-0.72496559
],
[
1.35859375,
2.63884683,
-0.78849734
],
[
3.29804256,
-0.66072879... | [
false,
false,
false
] | C6H6O2 | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
8,
6,
6,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_3887"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4466754482699965314132076 | 4466754482699965314132076163037245456978750217870905931250599503213601452341585163146003317726788315363964344062324028833956178370617656927922101358287617 | 2025-04-16T17:54:05 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,222.61089 | [
[
1.12161269,
3.4914235,
0.0220906
],
[
1.11878632,
-1.51964403,
-0.45368909
],
[
1.82027641,
-0.18364855,
0.2215549
],
[
1.09517926,
0.62408303,
2.3535002
],
[
-1.47158518,
-1.16198526,
0.84096797
],
[
-1.75011434,
-0.05771952,... | [] | null | null | null | null | null | -35.104161 | 4.015562 | 2.199472 | null | CO_5071613670249650871571368 | 5071613670249650871571368429649267830077028947749755356734409277250136525582019998083085702391188125563723103956001498031475002784594850008973385558165720 | 6562810988200118884498642219218011932916781815334006709682247728202252000931177311281575118810705364451623911041915178775629870354664360517902802696901793 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.11598437,
-0.04501762,
0.15846673
],
[
0.56724261,
0.95878169,
-0.20463129
],
[
0.17123415,
-0.67986958,
0.24835969
],
[
2.43372195,
-0.60578659,
-1.64180113
],
[
1.57494306,
0.5035899,
1.0285499
],
[
2.55170289,
-0.29916677... | [
false,
false,
false
] | C3H7 | C3H7 | A7B3 | [
"C",
"H"
] | [
0.3,
0.7
] | [
6,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_test_4729"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4461440894816244329526022 | 446144089481624432952602299633734919562557188379603790890060952372979746666045608031962994071628314288221941693166354321610527846883760504057844918643764 | 2025-04-16T18:27:12 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -12,415.687193 | [
[
3.56063049,
0.51836611,
0.35505538
],
[
0.77543126,
1.51838378,
-1.49782267
],
[
-1.8778075,
-1.99587915,
0.63719278
],
[
-0.7432044,
-0.38705264,
-0.33923745
],
[
-0.47570548,
0.12518073,
1.7711471
],
[
-0.39009341,
0.5845592... | [] | null | null | null | null | null | -52.361802 | 5.114943 | 2.282768 | null | CO_4951642108276492620074314 | 4951642108276492620074314754735460764217495672853141349613438021374629601900613946017979055021956818077556461644830511348002434409676055589163265032644633 | 718875640748181995522664321840364690133015355613788695198068109617831852688786590841473388163475941360832873517289104663141098508740739357729615769867801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.65523535,
0.09773577,
-0.98990184
],
[
1.65376304,
1.15000961,
0.01970628
],
[
0.51797019,
0.57356777,
0.45217106
],
[
0.69962292,
-0.66885649,
-0.29607338
],
[
0.58054966,
0.30360488,
1.47512682
],
[
-0.43738221,
1.00405409... | [
false,
false,
false
] | C4H5O4 | C4H5O4 | A5B4C4 | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.38461538461538464,
0.3076923076923077
] | [
6,
8,
6,
8,
1,
1,
1,
6,
6,
1,
8,
8,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_6147"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4467389095912597577353913 | 4467389095912597577353913148495835271745345669048770998919029918171807439667597103747679122147954227432564850056248894823707571866891737327458248977729623 | 2025-04-16T21:12:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,208.070281 | [
[
-0.25621805,
-1.50554414,
-0.49949833
],
[
-1.26972333,
2.3380553,
0.76123818
],
[
1.15868204,
-1.23214996,
-0.3320111
],
[
0.36768997,
0.39935747,
0.07023911
],
[
0.95770814,
-4.03588705,
-1.80883682
],
[
-2.41399609,
4.51036... | [] | null | null | null | null | null | -22.606454 | 5.549491 | 3.033274 | null | CO_1891993231208200688680081 | 1891993231208200688680081290148624943878010584526607648907333100936388969674394583513109884324217018284636088139955116556387021517315372991811556698728018 | 9990573556975754580542505391661945276680095984618196895796542362750151449079287672268710554183091365052535642629292267673757421850274809095477516595042414 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.92316484,
0.61036563,
-1.60404815
],
[
-3.87611812,
1.02215104,
-1.54928741
],
[
-3.22318971,
-0.32831182,
-2.02953181
],
[
-1.93354565,
1.00873373,
-1.59338397
],
[
4.56164122,
-0.25574294,
0.90861992
],
[
6.02168615,
-0.2... | [
false,
false,
false
] | CH5O2 | CH5O2 | A5B2C | [
"C",
"H",
"O"
] | [
0.125,
0.625,
0.25
] | [
6,
1,
1,
1,
8,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2788"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4457278721612459835317610 | 4457278721612459835317610375154698141230663959121375511414629928207716399208803386784202472189766702018121198425166765760082096204160341570674915841595239 | 2025-04-16T20:14:53 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,199.380388 | [
[
-4.63673046,
-0.6505927,
2.24202008
],
[
-0.53512025,
-2.3652039,
-1.63416214
],
[
-0.15651549,
0.07590803,
1.70259813
],
[
1.13978796,
2.06840841,
1.4420246
],
[
0.3057937,
0.03047993,
-1.02650372
],
[
1.60591579,
1.36577474,... | [] | null | null | null | null | null | -26.613049 | 5.191261 | 2.422635 | null | CO_4935364231371658982065383 | 4935364231371658982065383117197761660150588447673544904755257228560907106880894325347785968993707474160572920227550035717969254285838497287109155828404819 | 1528728034853374186610303353005221604661941247855525546615716433374013031448745165199441332378809770783313958229026663037638163641995696413566012137450732 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.24316302,
0.23352702,
0.31308835
],
[
0.46397535,
-0.93275078,
0.00099206
],
[
0.45890654,
1.0171122,
0.07690055
],
[
1.34781591,
-0.18507871,
1.3206022
],
[
0.03230858,
-1.1591996,
0.86328354
],
[
2.25676871,
0.84811924,
... | [
false,
false,
false
] | C2H5O | C2H5O | A5B2C | [
"C",
"H",
"O"
] | [
0.25,
0.625,
0.125
] | [
6,
8,
1,
1,
1,
6,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_2289"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.