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_1211654335932950229784537 | 12116543359329502297845375901026657655495510978131170663019679601225148041563304637998033407558277230054402677044605174349614638415163272822343032716707225 | 2025-04-16T20:48:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -76.444578 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6226540945249327468714783 | 6226540945249327468714783502838837364873396557750852896467168018404386486001488512806611110370418333162859120525268018070782751371199723753667432146278472 | 1652783746394302241503642881122671911147140511667786830261735959627422035671290050493339064910812670041223339111861811739061014653557883255394639779027328 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.975319,
-0.074441,
-0.06139
],
[
0.690938,
0.838954,
-0.138205
],
[
1.934313,
-0.037153,
-0.064525
]
] | [
false,
false,
false
] | H2O | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
1,
1
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"nmr_1"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1215599116854823779331022 | 12155991168548237793310224098448428126839575156770580070522706302980947023859754040603695223710597933516286714000246518175479395655446571885963219727044039 | 2025-04-16T16:31:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.651524 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6061862617944636983580764 | 6061862617944636983580764974796079452261492645840674070869598085485224007826609510624456480035659025454625856814221949892868308621164013532907087998429932 | 4154052766199396175291085669484938222088642985097331780624820605524594433217673665233197832348790474351716272941463035830812792397342072910211314612507448 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.107503,
-0.289019,
0.09927
],
[
2.600723,
-0.151185,
-1.489426
],
[
2.774689,
-2.507219,
-0.038842
],
[
2.596207,
3.357883,
2.063804
],
[
2.931864,
1.003584,
0.421544
],
[
2.459456,
-0.148006,
-0.117055
],
[
2.31... | [
false,
false,
false
] | C4H6F4O | C4F4H6O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.26666666666666666,
0.4,
0.06666666666666667
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCF)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1216233123453203600195185 | 12162331234532036001951851139027680405188954163894441920336040250637578978757671495844788171357517040776078875966721623417538857157935746863160506530564995 | 2025-04-16T18:55:36 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -307.707514 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7653259516930013254843157 | 7653259516930013254843157225579803371867808559426859706594822997671437940143788916301463838966309660801138383991708934491907661003055769257466967681952801 | 114108301252911203397262311922754989676286457888919566436482551831819626591399737272697265414242737385776812052837596904452687171814737168899568775799057 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.700383,
1.203967,
-0.193857
],
[
-0.68328,
-1.217043,
0.188713
],
[
0.664024,
-1.206552,
-0.250058
],
[
1.375881,
0.03702,
0.241782
],
[
-1.358779,
-0.050092,
-0.246925
],
[
-0.646923,
1.193477,
0.244919
],
[
0.6... | [
false,
false,
false
] | C4H8O2 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"nmr_18"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1218089096080925734368775 | 12180890960809257343687757177953206862479694151476365029358740846363964836460858711403711497545176522300966726129741187660848972156135221428497757905580664 | 2025-04-16T18:30:27 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -947.094448 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1366511527418722406285540 | 1366511527418722406285540083272219564194224713304956329998427868120342221897003992920904128841765524242410438821793913949650518595727095369737607604702835 | 2635504165657622145854798319909984548876348421402398211944804801190905731180522280169965494841912082686041616733958952458786382176874497126111812545639584 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.371766,
0.119755,
0.333289
],
[
2.99149,
1.538937,
0.001575
],
[
3.413345,
-0.398597,
0.879914
],
[
2.381682,
-0.028485,
-3.766289
],
[
0.991904,
0.820664,
-2.319393
],
[
2.943017,
1.738272,
-2.637525
],
[
2.7594... | [
false,
false,
false
] | C7H10F6O | C7F6H10O | A10B7C6D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.25,
0.4166666666666667,
0.041666666666666664
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)C(COCC)(C(F)(F)F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6732186382491469404715852 | 6732186382491469404715852099494027627678656383189415923456687755044200022625621282070805726214197664720904071519073333736428876390990892631195670661307783 | 2025-04-16T21:26:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.889767 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8042494714725367925253231 | 8042494714725367925253231680480192577457456871298096247314885269561727421769383060122650409799456020586030234520359616135524932021793777064754727135524078 | 2025812436385710501919092464305166505328425083834267625163844855895145661489186666226189064110275292472611191296596303475148193031629736851015862973458137 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.179305,
-0.049418,
-0.174569
],
[
2.908547,
1.28235,
-0.530686
],
[
2.800688,
-0.798864,
-2.269634
],
[
4.510457,
-0.986056,
-0.875065
],
[
4.055626,
-1.429281,
3.642948
],
[
2.649315,
-1.363305,
1.836876
],
[
2.... | [
false,
false,
false
] | C4H5F5O | C4F5H5O | A5B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCF)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6732049309401882323364067 | 673204930940188232336406751527912815930520945597237539378940811853659339038245005647388564711455393904024007833755286533622542668146827688408065930787668 | 2025-04-16T18:45:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -264.586457 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9636489781830125246596821 | 963648978183012524659682101442451031255180885381297990630659900949237101684663377166875442902467299507845749565100111484563643484001077035273369628208013 | 11776965490654836958243359003150130320728443513856397685184225727856932111651013557148332703405239229437068003504358387855726060461866667314505185791847860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.202391,
0.19983,
-0.378554
],
[
3.198764,
1.194411,
-0.074007
],
[
2.739149,
2.487603,
-0.312923
],
[
2.392951,
0.108897,
-0.12284
],
[
3.063761,
-1.210213,
0.158347
],
[
2.569129,
-1.677037,
1.009755
],
[
2.9267... | [
false,
false,
false
] | C2H6N2O | C2H6N2O | A6B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
0.09090909090909091
] | [
8,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"nmr_100"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6703802443200223869913644 | 6703802443200223869913644132105106653690011411091932894402272707325722694067734450333159061232305250998089372816109915238508755137843916292239217253374341 | 2025-04-16T17:38:30 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -210.194425 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1038494116653471316863325 | 10384941166534713168633252378937177990742769182571985370960123587664578196408557061255602928701472531785691865525957001680723276688074112641179618605266877 | 7920598025522825730018698470578859311427587565806865421474177802484997228701265025672196924380136775883001039289163358378471030401454564016532086637251359 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.132026,
-0.000246,
0.002851
],
[
-0.347799,
-1.116414,
0.001857
],
[
-0.348181,
1.116189,
0.001367
],
[
0.960779,
-0.710565,
-0.000277
],
[
0.960536,
0.710785,
-0.000582
],
[
-2.135744,
-0.00042,
0.004455
],
[
-... | [
false,
false,
false
] | C4H5N | C4H5N | A5B4C | [
"C",
"H",
"N"
] | [
0.4,
0.5,
0.1
] | [
7,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"nmr_39"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1220902801775500523355274 | 12209028017755005233552748414471852988557816338589629534563787006754083778297191994862739727995798210647927989051442338480831020643649739535475940192156338 | 2025-04-16T21:38:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -808.537523 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264439856125219488357286 | 12644398561252194883572861971854267166791156781930675714206775528244351549692807269778228579660608972936340905544528674992207597763681776245852778415279652 | 8985146143332954359966434116207044345460489884708618675732887627235490247261139240381770103170729018208430640651925907559545309398629840428092376487892197 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.652126,
-1.450317,
-3.134392
],
[
1.221662,
-0.232866,
-2.013751
],
[
2.898621,
1.238694,
-3.587218
],
[
3.231147,
1.62488,
-1.465218
],
[
4.658722,
0.417214,
-2.593529
],
[
3.016456,
-1.077995,
-0.93645
],
[
2.9... | [
false,
false,
false
] | C6H9F5O | C6F5H9O | A9B6C5D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCC)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1221538832215729462681187 | 12215388322157294626811879956864775422990900645660267533234572136458978020646113067504992741207849206862984917185940894444361478438258411506762290590878815 | 2025-04-16T18:26:59 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -685.263108 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5931090253885604394262630 | 5931090253885604394262630187002340372239680345162204587633235180010077637150155737539528062947019169259758418760848396986658649312459436752731326041200093 | 3244087909242635273555579793412319912201744582637094437745586465892708564016554088306722483313579061923066785412150826393592467352956628230146792501316907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.224661,
2.500895,
0.213643
],
[
2.455591,
2.183378,
2.224689
],
[
1.17715,
1.78841,
0.493875
],
[
2.805838,
0.398557,
0.897936
],
[
6.626055,
-0.660647,
-0.785241
],
[
4.462717,
-1.341633,
1.007395
],
[
4.433679,... | [
false,
false,
false
] | C6H11F3O2 | C6F3H11O2 | A11B6C3D2 | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.13636363636363635,
0.5,
0.09090909090909091
] | [
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)OCCCCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1221517810681184354299630 | 12215178106811843542996307778793140780714068966274906622667808452262718074985294969066043831243333766615422276464549779283321231345578601188720328579795359 | 2025-04-16T16:49:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -432.161035 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1475306245440467912971176 | 1475306245440467912971176781086718220080263359963505748243403692450078349061580460524694682007116084897501168465808520023088152001588229848503109577910064 | 2486166528724300751819480790560703352219178643859045883876048317457232962924862371337905021156487481501476199130084687468865455683360211325712228128017832 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.393316,
0.212261,
0.324498
],
[
3.260293,
-0.155184,
1.466872
],
[
3.084714,
-0.560945,
-2.66158
],
[
2.875156,
-1.464983,
-0.466342
],
[
2.327066,
-1.480383,
-1.887896
],
[
2.732315,
-0.110121,
0.191976
],
[
2.6... | [
false,
false,
false
] | C4H8F2O | C4F2H8O | A8B4C2D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.13333333333333333,
0.5333333333333333,
0.06666666666666667
] | [
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)CCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6751382207873843723192915 | 6751382207873843723192915349008319858881235629935386842660494393986109823837153708390895076096576443523421017028461827429557372866164131846096555305412920 | 2025-04-16T17:12:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,455.208732 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1082191410092494655952610 | 10821914100924946559526100116231739170912174621456871153849562342219786888762402177506411661803684412554359463193071987207460517908312383342991074301848867 | 13224498547381379595905068661063933801237054271693605632946738735794420678484226880765086082345046137163921086203924522212843422874364527474040248753350430 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.421878,
-0.764402,
1.124395
],
[
1.740855,
-2.376734,
2.55675
],
[
5.557121,
1.679573,
3.370779
],
[
5.463778,
1.229658,
1.239895
],
[
0.218357,
-3.035671,
0.130682
],
[
1.70821,
-4.023493,
-1.118973
],
[
1.4648,... | [
false,
false,
false
] | C6H4F10O3 | C6F10H4O3 | A10B6C4D3 | [
"C",
"F",
"H",
"O"
] | [
0.2608695652173913,
0.43478260869565216,
0.17391304347826086,
0.13043478260869565
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(F)(F)F)COCC(F)(F)OC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6752838913946959550889563 | 6752838913946959550889563429075553611831407203459671433353086712570616099910560374957019307308346475226142378680554676676307687655236169637441142003669205 | 2025-04-16T18:31:03 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -272.98802 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7597746029746844296322833 | 7597746029746844296322833821715779969039758746818963403690834844982976548781552705711879814157801585562038922842975359369821556751391599133631491106759980 | 9370585366197899275935740983858246105320736531725963095667060992116332455637215803805534485704353554119701437016121149882720860959041257879662388857277745 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.155367,
0.104531,
0.171513
],
[
1.080579,
2.496628,
0.030769
],
[
0.756394,
1.180364,
-0.666347
],
[
0.922281,
-1.17644,
-0.395192
],
[
2.581101,
2.694276,
0.273364
],
[
1.38879,
-2.232843,
0.593676
],
[
0.685455... | [
false,
false,
false
] | C5H12O | C5H12O | A12B5C | [
"C",
"H",
"O"
] | [
0.2777777777777778,
0.6666666666666666,
0.05555555555555555
] | [
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"epe",
"esp_O(CCC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1224998799155803404119054 | 12249987991558034041190546629656561817456584510714674680631110742611676548452533230627334852035738100974840810200484731908428792319465321139680733636908161 | 2025-04-16T18:32:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -172.076467 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2050310503999173674627241 | 2050310503999173674627241704635843210370770719883927153164028229358158974569278976648795199279119286931253010823344014223095521732338967175169943554541886 | 7594654162585934388786231869481682046451608121025134590058988165859576154630876606534663803265308695925700413329538107522116099739259994726266318690077755 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.027528,
0.081618,
-0.0107
],
[
3.656413,
0.047747,
0.01289
],
[
4.210548,
-1.130887,
0.836339
],
[
2.189036,
0.076015,
-0.006823
],
[
4.011469,
-0.006762,
-1.023685
],
[
4.0115,
1.002312,
0.420621
],
[
3.877388,
... | [
false,
false,
false
] | C3H5N | C3H5N | A5B3C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
7,
6,
6,
6,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"prn",
"esp_N#CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1224780379622125029020483 | 12247803796221250290204839599674283957864505619087230346987117964416631998574150697547499453142451597903918644616432463149602911082107060601468200410147599 | 2025-04-16T16:22:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -586.021675 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1171263140358145012524167 | 11712631403581450125241672357474080059026217600409774932660782486316310700694090040383516589618016975848025519238554791635401743280290028875457112070408643 | 7935709068398885896312987639382606769308524580743551571217444272520350814477055931457835190277222778588893866683732284140147700802356976432957302083481888 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.331748,
1.277069,
-2.788474
],
[
1.276931,
1.055216,
-2.06179
],
[
2.919206,
-0.15079,
-1.088384
],
[
2.418964,
-3.954268,
0.698586
],
[
3.082019,
-2.542273,
-1.10242
],
[
2.781168,
-1.314821,
-1.945743
],
[
2.08... | [
false,
false,
false
] | C6H12F2O2 | C3FH6O | A6B3CD | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.09090909090909091,
0.5454545454545454,
0.09090909090909091
] | [
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCOC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6813170876727602297106149 | 6813170876727602297106149371586171280460354416535409638616978247572466992017183940277691750999584493083427235880414804742392414978578268344951354575850123 | 2025-04-16T19:07:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -232.491538 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1306169550344310908977048 | 13061695503443109089770484205242615580354805576868192088330671242447775260768939585137774542069050130799236265076490555576989985707687749232111888214176944 | 13316170112210337155878494667938546224082303545890700075473735658031021430872363375860283287086514559890709470826835828289645939520947140650576264887851026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.224086,
-1.212306,
0.377669
],
[
3.068022,
1.014272,
0.759209
],
[
3.919397,
0.45662,
1.885858
],
[
3.890201,
1.759632,
-0.294112
],
[
2.244181,
-0.045598,
0.078498
],
[
2.331329,
1.721079,
1.164771
],
[
4.651231... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"nmr_85"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6834434548039591599489397 | 6834434548039591599489397530762378663723842757288750275716223494593580345160272675534491051554000922748349791666053268832964366260419748924205526058295944 | 2025-04-16T21:09:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.968606 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7371014313681799220177010 | 7371014313681799220177010221846075183430908001011237304232434836342007822850986114135633692997004797762572802378650559244568949073672190596710350395597537 | 8631404118283783456615811249371861482887340126299951755255387459238978700396741594991165931134451841719082179586752699805045190001106987188533586470431374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.341541,
-0.152562,
-0.253498
],
[
4.00402,
1.3787,
5.331941
],
[
2.064183,
2.287926,
4.927518
],
[
2.207973,
0.590017,
6.298597
],
[
3.046606,
0.517078,
2.788018
],
[
2.875383,
1.473121,
0.606451
],
[
2.297162,
... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOCC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6861355135331166849854888 | 6861355135331166849854888365423414316144809588478447947750554177940751722116960629837164218471327658021247181476066509099252733089492776893510474897485435 | 2025-04-16T18:24:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -928.39598 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1294105982731716281946553 | 12941059827317162819465532140358949638022264988113199016515415827918116855280850596495710334412701051211962027363047258041168814455353658012051936830835161 | 8129386822845360617834848025019705210228634322371408409612264960249923566328045884651394121007352125905122674875025509538409261449906974378085841742604495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.991103,
0.335455,
-0.030386
],
[
2.523265,
-0.507046,
1.278922
],
[
2.904804,
1.922628,
-1.271874
],
[
2.842037,
2.160253,
0.922607
],
[
2.947363,
-2.494,
-3.154215
],
[
3.965824,
-3.277449,
-1.394709
],
[
2.0729... | [
false,
false,
false
] | C4H3F7O | C4F7H3O | A7B4C3D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6851941675934873486860752 | 6851941675934873486860752496952481238898324490580032148033581761455872658983459059599870975455169474488348882217501672578747127013883935883502588154151213 | 2025-04-16T17:06:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -194.388013 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2970554997169522323107319 | 2970554997169522323107319401333569673248395965117989494516427239894720543744518449320797289302184369616474796759879033173246827644958871877308254434834243 | 2358281317585995007610096673735684558561593034294967820623737775037258756105516993149882651498789611018742190954651661341525699139586550410966666250510088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.069466,
0.004268,
0.044937
],
[
0.657718,
1.3596,
0.213867
],
[
1.12426,
1.904513,
1.552689
],
[
1.123978,
2.21637,
-0.950377
],
[
-0.434426,
1.312133,
0.207925
],
[
2.217395,
1.944633,
1.587762
],
[
0.745545,
... | [
false,
false,
false
] | C3H8O | C3H8O | A8B3C | [
"C",
"H",
"O"
] | [
0.25,
0.6666666666666666,
0.08333333333333333
] | [
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"nmr_36"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6848698221717362067126695 | 6848698221717362067126695646792263164605547844910750985657156419122309527411249441700029492701170105969932825118219025953755927235574589738856519471306488 | 2025-04-16T16:45:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -649.361252 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5494976633476563439901256 | 5494976633476563439901256652740310735475069782913224522216988025478089150896163646313986077843524474752374374508458383013839722573409964405835271783095177 | 5373801972595424454514439749770533782711517392529859827032783049249630133840891121674243169938042166091470322593168318005198735489124176740532382116176473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.473508,
-1.482515,
-2.642937
],
[
0.610829,
-0.707624,
-1.799904
],
[
1.966315,
1.15229,
-3.349741
],
[
2.431797,
-0.860993,
-0.470988
],
[
2.719862,
-2.287745,
1.473407
],
[
2.125945,
-2.177676,
0.064243
],
[
2.... | [
false,
false,
false
] | C7H13F3O | C7F3H13O | A13B7C3D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.125,
0.5416666666666666,
0.041666666666666664
] | [
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(C)(C)C)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6850820213773995363584186 | 6850820213773995363584186601271069496347000284880803716567641281596688240701164346477508809572630014407739476256065689131650412985777243477732009014173030 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -610.054937 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4935836132196793363286559 | 493583613219679336328655982888657530684005992366806499785237646962989537952277595043726217176038744410916307630526247971160470735237092246173621229317712 | 300400169702392059993305614330852545461765987309673916210350927935060693473366308035108731534437258406436302030988288304448427914372430800327062216924029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.154298,
-0.047869,
-0.55934
],
[
2.852667,
1.319544,
-0.351539
],
[
0.480848,
-0.132319,
4.530606
],
[
2.753841,
-0.510827,
0.965232
],
[
2.059686,
0.131417,
2.060437
],
[
2.515996,
-0.028724,
-0.280986
],
[
2.51... | [
false,
false,
false
] | C6H11F3O | C6F3H11O | A11B6C3D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.14285714285714285,
0.5238095238095238,
0.047619047619047616
] | [
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCF)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1233705153613410560584365 | 12337051536134105605843656421292323063718495762489466703921202498457825797807587811134089512841044154423980044930156326266567533309945071464712360666655440 | 2025-04-16T19:57:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -303.665458 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1020588925170906617664389 | 10205889251709066176643892978992178020772346465099197635510950187392164810129570764324616514523416429746304869694679696982576399124173051449026173864399101 | 10460649061667204657371350537490244711551550427877775691590447924470613083771067166113464041820794510544641155735556667757708801388563618741332593612239643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.395103,
0.094026,
-0.053357
],
[
-1.376832,
-0.072652,
0.081376
],
[
0.642207,
1.192625,
-0.057142
],
[
1.336246,
2.51713,
-0.135634
],
[
-0.746226,
1.091853,
0.011008
],
[
0.766657,
-1.072679,
0.016993
],
[
-0.6... | [
false,
false,
false
] | C5H6N2 | C5H6N2 | A6B5C2 | [
"C",
"H",
"N"
] | [
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] | [
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"nmr_46"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6921513407586516552506294 | 692151340758651655250629410803826523707805437541594862458881267950962811679921134464926536776914053696060179664375685455702729560188983358438528845903403 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -820.450039 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5212829651159075349826050 | 5212829651159075349826050826721313408490766128199997772216975679312508665511241977179399923802001747139674648855380711387292009401712928815838359004193559 | 12795730624492993719693759962608979396023019083327682741082859803674416944598794045641268359057520069612495786976610951953578741205958858411505383089352780 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.33849,
0.275577,
-0.493765
],
[
1.650447,
1.687382,
-0.81034
],
[
1.153898,
-0.594059,
-1.899387
],
[
0.008975,
0.198766,
0.502509
],
[
2.458814,
-0.626951,
0.337736
],
[
0.752158,
0.088523,
-3.11641
],
[
0.85824... | [
false,
false,
false
] | C6H18N3OP | C6H18N3OP | A18B6C3DE | [
"C",
"H",
"N",
"O",
"P"
] | [
0.20689655172413793,
0.6206896551724138,
0.10344827586206896,
0.034482758620689655,
0.034482758620689655
] | [
15,
8,
7,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 5 | 0 | [
0,
0,
0
] | [
"nmr_28"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1238558510978671509571821 | 12385585109786715095718218002990836213042031945841325054634495101854573040962834662546912920135592560388830818391806934690774244710985572733654615757239603 | 2025-04-16T18:57:04 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,181.482183 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4287019798445408129426675 | 4287019798445408129426675782399639218703411917932870237016330721388929136869836901193315664126454684683166390917463938307573944722521740747632369083327225 | 11460384567698555617203982848246728476121140793412009415750049919960589989557614917147446911862678504104128498008142595005030463060507181144394158967928361 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.717643,
-3.121871,
-1.459021
],
[
1.098827,
-1.02987,
-1.314513
],
[
3.203815,
-0.529673,
4.795917
],
[
4.887977,
-0.271554,
3.425795
],
[
4.266795,
-2.314774,
-2.25391
],
[
2.631513,
-1.513434,
-3.502905
],
[
2.... | [
false,
false,
false
] | C6H6F8O2 | C3F4H3O | A4B3C3D | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.36363636363636365,
0.2727272727272727,
0.09090909090909091
] | [
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCOC(F)(F)C(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_6939390834721675910890215 | 6939390834721675910890215712833395050155393145312054469187203403887982651497073313038652433344764609421102820525423460877570078553466849790540981866200629 | 2025-04-16T21:57:13 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -292.444023 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3721956901509057247457401 | 372195690150905724745740137924089513153361456799020374871898294924865190961141272772907621895882096342153017136211527401086956562203474772577015500480023 | 706273433765646378568599266687898507787641440572303879557839978109912652619984615782152811327451864099203733371532132346210847117619742253908343915307235 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.963363,
-0.083488,
0.047314
],
[
0.413289,
-1.366967,
-0.368066
],
[
0.438074,
0.403341,
1.319021
],
[
2.420084,
-0.083373,
0.013916
],
[
-1.102143,
-1.375948,
-0.478765
],
[
0.690802,
-0.476014,
2.543501
],
[
2.... | [
false,
false,
false
] | C6H15N | C6H15N | A15B6C | [
"C",
"H",
"N"
] | [
0.2727272727272727,
0.6818181818181818,
0.045454545454545456
] | [
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 3 | 0 | [
0,
0,
0
] | [
"nmr_43"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1240927426425230103735171 | 12409274264252301037351714056269683961515422969115297072267468467833763736585896987409006156494916111474505929485109119566091943534146735752904882696790193 | 2025-04-16T16:22:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -785.675031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1101386008423931791504641 | 11013860084239317915046415484858150358136385097465384121915061104038979149740842558203667199243430301139868935348040188856087686965355098099846910601652275 | 284868565983173081217598650909705370410560067048251426608117793913493396211300191048041417092338160907074888496345959081591732037141336479806785977549230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.849007,
0.031068,
0.102174
],
[
0.203936,
-0.61365,
1.265689
],
[
0.531622,
1.436007,
-0.23056
],
[
0.526035,
-1.016108,
-1.363003
],
[
2.656646,
-0.093563,
0.316437
],
[
-0.966539,
-1.328564,
-1.530414
],
[
3.12... | [
false,
false,
false
] | C6H14O2S | C6H14O2S | A14B6C2D | [
"C",
"H",
"O",
"S"
] | [
0.2608695652173913,
0.6086956521739131,
0.08695652173913043,
0.043478260869565216
] | [
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"dps",
"esp_S(=O)(=O)(CCC)CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1246037016632774685878059 | 12460370166327746858780595959770016998550817511387745195314913134873411789770261707588099168422969818647138333936216977206137402488580321984394033724507827 | 2025-04-16T15:45:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -570.729181 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1028534114516017649481625 | 10285341145160176494816258181973935448439242288202284248675843241335197496154075124610860838280890953555690501671486433507408336223885146527212546843886108 | 9049621096117596660972383331967981100265611389445025212184358363728916124876478888432092153705417180840443016714577198295665620381034770235125314536872488 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.444712,
-1.910028,
-2.992377
],
[
2.557973,
0.260833,
-2.766958
],
[
0.785328,
-0.822169,
-2.087966
],
[
2.33305,
-2.200105,
-0.215502
],
[
2.854704,
-2.524865,
1.090734
],
[
2.791786,
-1.012737,
-0.806316
],
[
4... | [
false,
false,
false
] | C5H9F3O | C5F3H9O | A9B5C3D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.16666666666666666,
0.5,
0.05555555555555555
] | [
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)COC(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1245041573241058199569593 | 12450415732410581995695930121490461683674963662558731720681780923093473235554838405618238288057166137182985317116962432435580907714061198636068670765629457 | 2025-04-16T16:28:13 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -649.363888 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4759877606842205588313859 | 4759877606842205588313859061114887583212889305381116779753766961992492451563926158510492104722305303953010928875007503597425555490463194843585694946557849 | 6883832763448204776476838706694413714376418307896050261726307371343118520175492114865072059976028255318186011973417070557325196799818646597031202443726353 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.023463,
-1.066264,
0.102854
],
[
1.256242,
0.174063,
0.398742
],
[
3.177387,
0.802112,
1.215382
],
[
2.471979,
0.925727,
-3.521185
],
[
2.902553,
0.977422,
-1.161259
],
[
2.190358,
0.238476,
-2.315257
],
[
2.5910... | [
false,
false,
false
] | C7H13F3O | C7F3H13O | A13B7C3D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.125,
0.5416666666666666,
0.041666666666666664
] | [
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)C(COCC)(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7012959327940164801265879 | 7012959327940164801265879048625422430629112253256643141371264611054898126515132853371325341886271694554097180531940328483328229516407483062504354275243261 | 2025-04-16T17:11:24 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -148.803916 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6390319609915345502577466 | 6390319609915345502577466325566881497269091939299262767343457723104968871904027582869395106604391360274661902587391589094996577822986185286810767286276157 | 9205204448216086229782678859278050944265989871276854249070783637316350739256490202013726876429284361708472340332191507452177516112605920566757885505324786 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.931406,
0.26129,
0.002689
],
[
-0.304622,
1.489072,
-1.777356
],
[
0.267746,
0.902534,
-0.969488
],
[
0.435521,
-0.504418,
0.428818
],
[
1.89911,
0.065301,
-0.194642
]
] | [
false,
false,
false
] | CH2N2 | CH2N2 | A2B2C | [
"C",
"H",
"N"
] | [
0.2,
0.4,
0.4
] | [
7,
7,
6,
1,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"bde_bond_7"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_6998699666196619741647181 | 6998699666196619741647181011875789127934455687495749289281236528871262420874966796909813732316302687066658237410848513610069960486532784343353062615106012 | 2025-04-16T16:50:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -748.589998 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7012274980162497334475228 | 7012274980162497334475228459597286974837295032327116741063099185893851586529957786209518478989963180253591075173297193124510654012516800305094647141101852 | 10040703410046712574804990267579652445825230054351060954470734140237441308983362825014686736387679274109075037789906643399048666877179248950970671645701814 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.903011,
3.253487,
1.300172
],
[
4.936702,
1.629772,
2.800185
],
[
6.29413,
0.997282,
0.537479
],
[
4.441882,
-0.200705,
0.72713
],
[
2.378712,
2.305026,
0.428704
],
[
0.49425,
2.636734,
-1.039232
],
[
0.950792,
... | [
false,
false,
false
] | C7H12F4O | C7F4H12O | A12B7C4D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.16666666666666666,
0.5,
0.041666666666666664
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC(C)C)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1249177186756803286865391 | 12491771867568032868653913688712116209843717535710275653083873072000761607345135863065802989553943134209373248193933688752528428321053870765382050627233653 | 2025-04-16T20:28:34 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -784.493671 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1326532439687685941374905 | 13265324396876859413749058199643790527992175167468465024324745466351122678430104080259292093886750914269895016992047889924066235420751639802207049167836349 | 9126129063557203392374941453919346594712951856253781581163595137755859749570156837997236537120429637423785819673660598346596920347817727922738276885715064 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.077026,
-0.193126,
-4.323374
],
[
0.19057,
0.219951,
-3.292571
],
[
3.210518,
2.075319,
-3.111622
],
[
1.392563,
2.459103,
-4.309265
],
[
2.043114,
-0.179347,
-2.066008
],
[
4.090708,
-2.180849,
-1.1644
],
[
1.82... | [
false,
false,
false
] | C6H10F4O2 | C3F2H5O | A5B3C2D | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.18181818181818182,
0.45454545454545453,
0.09090909090909091
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCOCC)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1249530890618265697049339 | 1249530890618265697049339062831592705376369741207078422879654420209760616569008129720548661874774345605474807035890437055012218991067013737459073142194311 | 2025-04-16T21:56:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -724.568749 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1257471241198862322732854 | 12574712411988623227328541147841202548940884972137403776872094460329016486784021950314465312605310231279314935786315186783377266788384732509483219181616097 | 8091349921677820737052764964524438923850914257627019181955385597087470400210722308708814987716799413244746296979492012173727798832726728904146018618603367 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.525186,
-2.426393,
-4.58627
],
[
0.276054,
-1.301162,
-2.735871
],
[
-1.020977,
-3.01109,
-3.154625
],
[
2.561883,
-3.173301,
-2.732952
],
[
4.922633,
-1.289033,
0.217897
],
[
4.591125,
-2.170009,
-1.982628
],
[
... | [
false,
false,
false
] | C7H13F3O2 | C7F3H13O2 | A13B7C3D2 | [
"C",
"F",
"H",
"O"
] | [
0.28,
0.12,
0.52,
0.08
] | [
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)COCCCOCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1250726766065824965900736 | 1250726766065824965900736865130901725127091642150172784768915104480062087223210609492657705432293159259526979072798707031780818723736022768058107099417136 | 2025-04-16T17:05:19 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -248.560049 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5511542427773373302277466 | 5511542427773373302277466385349144331430348986178494419943908932681860439874336392290368277116787636352420904948007860701420341990694274001676310867025800 | 2049583286827189908512907914291165255570430272415081378427703466021910432219115798363922043399214899205816147987703857739775288572224413764384151496459832 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.818473,
-1.330195,
0.390689
],
[
3.051394,
0.241848,
-1.234464
],
[
4.502231,
0.214069,
-1.296574
],
[
5.032215,
-0.844253,
-2.251277
],
[
2.341885,
-0.546535,
-0.411556
],
[
4.841541,
1.207196,
-1.594001
],
[
4.... | [
false,
false,
false
] | C3H7NO | C3H7NO | A7B3CD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | [
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"nmr_95"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1251194094419694192303393 | 12511940944196941923033936782335921883886337458652026792580958336520778508290360839819641329093155825436364078854487825675395135925564349615977915918703032 | 2025-04-16T20:46:51 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,180.224031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2579516989027040224696187 | 2579516989027040224696187225304939576673524083995565914100087071543835022096249944602780867801796104898709474132419578323379683541761547903171871014770484 | 4195311162311069032357632476196625892336054396651745337644082294431634139864158844094985865083214485086285732680632694798053278936036799773836921143043641 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.169946,
0.296171,
0.108405
],
[
2.607763,
0.327309,
-1.533852
],
[
1.972022,
-3.992987,
0.875105
],
[
4.027943,
-3.475575,
1.394342
],
[
2.620715,
-4.598894,
3.507566
],
[
3.71726,
2.780079,
-0.338278
],
[
2.0102... | [
false,
false,
false
] | C6H4F8O2 | C3F4H2O | A4B3C2D | [
"C",
"F",
"H",
"O"
] | [
0.3,
0.4,
0.2,
0.1
] | [
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(=C(F)F)F)COC(F)(F)CF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7050641214805424464890163 | 7050641214805424464890163697219258146900277740476015266097008634745585273334058292597847943134429076605400275318779446946513468883110142137612405827711555 | 2025-04-16T17:54:22 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,106.29962 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3502482366029450094277300 | 3502482366029450094277300763763842006119408175221499880824704290378196287373153548171363519852713618069524171351624275210980741648289585929077974163851572 | 8659716502696133067230421330829423025836116047753330645288147265128267123003044608934158000705305987126579509101171385686088943578173366168792502914253474 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.139368,
-0.038144,
0.500939
],
[
2.975578,
-1.220936,
0.549686
],
[
3.258788,
2.937362,
-0.435695
],
[
1.48852,
2.735916,
0.820691
],
[
3.400155,
3.305306,
1.70801
],
[
2.24988,
-2.303393,
-4.455414
],
[
0.452705... | [
false,
false,
false
] | C6H6F8O | C6F8H6O | A8B6C6D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.38095238095238093,
0.2857142857142857,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCC(F)(F)F)CC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7045400326406084647002701 | 7045400326406084647002701159433350879133357853256484341194011021409530062824269202443784701701652408891924157541825392222682646588785232371763756692171469 | 2025-04-16T16:46:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -450.854432 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1125243950656332665055649 | 11252439506563326650556495718034961878169622585301846374628108830034453848356191196061799084951853510571014094296274102311628626234432232755457520371016673 | 5145432877788711638610374984669037962286881666989682507285935150408168228970934072693857285678622393620817186406953763188496103153485805249769221039902860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.347867,
-6.849561,
0.256427
],
[
2.614274,
-2.698897,
-0.289495
],
[
0.66247,
-2.052533,
-1.702468
],
[
2.187342,
-2.123619,
-1.520348
],
[
-0.002533,
-1.34002,
-0.518492
],
[
0.338205,
-1.360381,
-3.034381
],
[
... | [
false,
false,
false
] | C7H15FO | C7FH15O | A15B7CD | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.041666666666666664,
0.625,
0.041666666666666664
] | [
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOCC(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1253899549327218784614928 | 12538995493272187846149283877947410369875439129361151296930813825314861741636492829538549689527126717230309067913915170480287390096301222836991809847320185 | 2025-04-16T20:03:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.970694 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1001886914112912290979166 | 10018869141129122909791665019770410898441475638669028543979223050245200344967079522563149556722176123138429234289327935078386434590091226120242234426595183 | 8885108489106191215816348374136155739802512508334600283722346721318259490925782231024467966338029809773296677105876832956882510927039829921894515990685699 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.927003,
-0.053318,
0.693375
],
[
4.498516,
-1.212389,
-1.107367
],
[
4.93071,
-2.234722,
0.77328
],
[
2.098049,
-2.243615,
4.85035
],
[
1.128187,
-1.09013,
2.20892
],
[
2.817491,
-1.153273,
0.562774
],
[
2.547415... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCOCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7098879283027062508173287 | 7098879283027062508173287105986020910181828641000689615756843825399514326092496602054471094071578925779511594694838054343336606350056671355959801862191557 | 2025-04-16T18:02:06 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,142.164017 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3849219435577221463903715 | 3849219435577221463903715275031017508469289317749283478568121778006709597654299950240393665309869933503394078412645465789844970306353338168490036023377631 | 5291323077039299294805243431479856296068941334106788337545235578268617658913630538160712657608525487816189743826530846002004055263629659658051523695383566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.722373,
0.077964,
0.709613
],
[
1.886483,
-0.250838,
-1.109652
],
[
4.057359,
-1.088337,
0.431173
],
[
2.909686,
-0.741082,
2.253275
],
[
3.032015,
2.241939,
-1.558167
],
[
1.057191,
2.474851,
-0.642798
],
[
2.23... | [
false,
false,
false
] | C5H4F8O2 | C5F8H4O2 | A8B5C4D2 | [
"C",
"F",
"H",
"O"
] | [
0.2631578947368421,
0.42105263157894735,
0.21052631578947367,
0.10526315789473684
] | [
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(F)(F)CF)C(F)(F)OCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1257364580619837877291215 | 12573645806198378772912153037542821159951536092797987063670625898168280064592106303350151523416736177815623866454896450705491574067831153800078397486010555 | 2025-04-16T16:29:57 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -247.319428 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1557810585777011314168819 | 1557810585777011314168819358364057078949875596852116901561145923197249857732318294256363850979119921083003839418350002540712445474175845066311411062480728 | 8454718283150834304213252866856244744161455838048152587118773478331325292120265936817437935388102295945458676526440573515420176450393046243188654993789756 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.90971,
0.077102,
0.025364
],
[
0.402134,
4.781051,
-0.664354
],
[
0.586523,
1.324055,
-0.544978
],
[
1.083029,
2.473859,
0.337958
],
[
0.708067,
3.772592,
-0.211498
],
[
0.99843,
1.424496,
-1.553738
],
[
-0.50041... | [
false,
false,
false
] | C3H5NO | C3H5NO | A5B3CD | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.5,
0.1,
0.1
] | [
8,
7,
6,
6,
6,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"nmr_80"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7106218104132354311043138 | 7106218104132354311043138886861557228195526209144641303014537474238603022711269177402929427091490456617069058109188146110237992144033135400073798023931841 | 2025-04-16T15:09:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,265.439057 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9412377874938034441238011 | 9412377874938034441238011711763444689246181390748139857526256532418557083588959883909446767672775624669096993940719105417938693611139759305907726719040909 | 2725780595788069376293869862135445888609250367036957545650715525452541766539019084772295495563762496265749600070912451369588443642629645915580733969835886 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.934596,
-0.877652,
-0.770977
],
[
0.985916,
-0.09385,
-0.101976
],
[
3.820289,
-2.117802,
3.330118
],
[
1.883512,
-1.346189,
3.980817
],
[
2.422774,
1.675232,
-1.621994
],
[
2.16501,
2.346775,
0.440533
],
[
4.096... | [
false,
false,
false
] | C5H2F10O | C5F10H2O | A10B5C2D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COC(F)(F)C(F)(F)F)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7148231392682341319386108 | 7148231392682341319386108622718482466783323520343817917278189182994029374765957981225320019711754097991679764079507974683213781911007437962941445849511667 | 2025-04-16T21:37:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -705.881958 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7327187963273004295136916 | 7327187963273004295136916484100928767684493969732150424419614409086222943563349131345674111890792467139597201050637449143256294574688540641483741789131737 | 4431137309814484124313913623593281883569636755885625677111651519744422755315568475846317780190941129487839764814766289410844732220473419797880453229668175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.06606,
-0.367611,
3.879614
],
[
1.962978,
-0.757624,
3.421783
],
[
2.877023,
1.150832,
2.874138
],
[
4.492046,
-0.930988,
-3.112396
],
[
3.380937,
-0.744366,
1.769699
],
[
3.662057,
-0.292771,
-1.071742
],
[
4.58... | [
false,
false,
false
] | C4H6F4O2 | C2F2H3O | A3B2C2D | [
"C",
"F",
"H",
"O"
] | [
0.25,
0.25,
0.375,
0.125
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)OCCOCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1263264129469292359075534 | 12632641294692923590755349823424164453378786133509044621210381299065401893228813684480953697418649470141059542356722885474852635544108834832679650519690548 | 2025-04-16T16:10:10 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.240167 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7896388698896279792766273 | 7896388698896279792766273680423051730440825162877802745489952387397723771231620289868354012921257520293383702160969217306822517919323775655124372534745050 | 11902588036580093141952807968563685593619784055603440761161214502242744063404758123227193764769672644665582746346339949159403464105049047976909674407020044 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.044441,
0.480815,
-0.036
],
[
2.972213,
1.393214,
-0.513389
],
[
0.992574,
-0.701371,
-2.542127
],
[
2.919092,
0.202733,
-3.015374
],
[
2.697975,
-1.967146,
-3.039507
],
[
2.842509,
-0.042442,
1.221999
],
[
2.741... | [
false,
false,
false
] | C5H7F5O | C5F5H7O | A7B5C5D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC)CC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1263629481839397118564289 | 12636294818393971185642896707509596325834197128923842816388342001204583096646859302925237690587027094339647503100154845694045283630007914843340990493801885 | 2025-04-16T21:09:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -196.573938 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1138088789215478769737615 | 1138088789215478769737615649355903169782843147710138134246400919281365526983854023416551096285122711961137898675811645170205414376021498949417509993098722 | 1308988708197979594203702457148353257760964445598948910493508887663651422235742555237258979736495819379068643769781508847228397250913420946329751902757209 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.791451,
-0.991828,
-0.19221
],
[
0.722207,
-1.071025,
0.068375
],
[
-1.17834,
0.410841,
0.272101
],
[
1.22835,
0.392743,
0.065073
],
[
-0.007952,
1.261671,
-0.216101
],
[
-0.993766,
-1.084003,
-1.263519
],
[
-1.... | [
false,
false,
false
] | C5H10 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"nmr_72"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7178531608290145539377926 | 7178531608290145539377926663855226972701382841685094996543748400343317228874364277018662698759189193548029579394517107115600947974774243394990064812318965 | 2025-04-16T16:32:13 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -808.554889 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1188837520676994166544486 | 1188837520676994166544486592936654194561971048499584733281839091094718942656785659614193134005908655200772945771059482122669222346326081470207374767619268 | 9787458843953815825991871142573900909417739125538910526787204186722244213073942371971726214721316283962600043938889008155530241482851399708215260394982989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.973859,
-0.114481,
-0.113189
],
[
2.730735,
-1.236918,
-0.771766
],
[
2.457869,
3.520881,
-1.889976
],
[
4.295317,
2.542602,
-2.537832
],
[
2.581441,
2.648174,
-3.891006
],
[
2.821571,
1.009509,
-0.7444
],
[
2.88... | [
false,
false,
false
] | C6H9F5O | C6F5H9O | A9B6C5D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.23809523809523808,
0.42857142857142855,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)F)C(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7171207545005741975144686 | 7171207545005741975144686500788390822144162545458500231540284598318587673377601875804557648279537273848355000105691415800199116606234558697616990592709357 | 2025-04-16T15:14:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -550.130128 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1103161227666587222735351 | 11031612276665872227353514042687104710016802870797027050784630108655972763780064146758205609354808640767618874852765350163653936137269496217699599370882212 | 5293804797493723016044941098364791130131770541606004321736734742023252406664945703254002000233443802217118773056744676343094552775243568015634083262216207 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.553304,
-3.248023,
0.505015
],
[
1.214361,
-1.71044,
-0.298903
],
[
3.11577,
-1.074434,
0.737168
],
[
3.062983,
0.327488,
2.683285
],
[
2.56032,
-0.973772,
2.074518
],
[
2.657324,
1.593524,
1.910237
],
[
2.564124... | [
false,
false,
false
] | C7H14F2O | C7F2H14O | A14B7C2D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.08333333333333333,
0.5833333333333334,
0.041666666666666664
] | [
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7176864547307679928352082 | 7176864547307679928352082132153723898413151054554332546472879618864191790296618294562501880536423075623085219410293278221224712130260800220118010758220232 | 2025-04-16T20:52:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,007.021053 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7650129259559731714855740 | 7650129259559731714855740637792072101198898978338987818138763070289369155633587484067709505775410251025888598453441967432890396186852014097522042796581175 | 886386874842885646041792498506434769367169162967800803568617068578949836927657795457368261702912423270750490644324436889327842498981281576254154226165243 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.941457,
-0.404725,
-1.913036
],
[
5.173574,
-0.289661,
0.282707
],
[
6.443979,
-2.429759,
-0.778238
],
[
4.678741,
-3.057918,
0.40188
],
[
-1.534554,
-3.080876,
-1.465408
],
[
-1.550835,
-1.386155,
-2.841052
],
[
... | [
false,
false,
false
] | C6H7F7O | C6F7H7O | A7B7C6D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.3333333333333333,
0.3333333333333333,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCCC(F)(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1267838107202744497594404 | 1267838107202744497594404348171200394765947765791180106334263137499800958650153622371926397796020144994993123446471024322590292002045879851090047262356520 | 2025-04-16T21:27:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.816716 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9630458297030829584776350 | 9630458297030829584776350917223984808688639384362203741000921091679293621208188108771708174998740824755177398629528042922781737135090429675718943280544428 | 13023763535826419810558666353573210819408857845804827884365014931797787863332681621559094633113224436235723550943823333122412566802855385658282440409547244 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.894326,
0.107195,
-0.237657
],
[
2.684977,
0.827021,
-1.273395
],
[
2.763153,
0.523659,
0.958628
],
[
2.743334,
-1.412738,
-0.428654
],
[
2.28441,
0.025556,
-0.207405
],
[
2.299539,
-2.311023,
0.73519
],
[
2.2485... | [
false,
false,
false
] | C6H12F2O | C6F2H12O | A12B6C2D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] | [
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC)C(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7206502474317947001679694 | 7206502474317947001679694336780025324908366372615812822835010785373125046134148219764346956770974004519233966017215413150701614248415263745253360360318363 | 2025-04-16T17:06:11 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -231.252424 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4708307668722563135478102 | 4708307668722563135478102627719329404483441064620762757179450569349972736120768791913729411857682039252622552076691638571067337647414073232318788539197585 | 8190512617061216836904926252653071144101288105302361430889958355497767649135544245177610525915353615803686047261385283768709295724498926961167522371947755 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.331351,
1.141901,
-0.048335
],
[
-0.379792,
-1.244173,
0.088705
],
[
-1.226372,
0.013208,
-0.160283
],
[
1.014144,
-0.683406,
-0.047712
],
[
0.934423,
0.637242,
-0.091922
],
[
-0.544309,
-1.664142,
1.085192
],
[
... | [
false,
false,
false
] | C4H6O | C4H6O | A6B4C | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
] | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"nmr_69"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1269278156702248622271351 | 12692781567022486222713519721772963934091540076683658764134516112113414893763379544733330795098944813446449349786955406151617594645532656422230808747293739 | 2025-04-16T21:21:56 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -232.458666 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1089870779761177337901950 | 10898707797611773379019504117320773918284946016570771446164821638170324280692654603888178589684033512133176119073492244552975941342741040321737395995454138 | 2978697601442362024636049132288052637203246630699856917495515870437436587333620660272702777454191919093827743992736801034571183379520257487221463856084748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.041182,
0.182067,
0.014797
],
[
0.392101,
0.42368,
-1.232914
],
[
0.671373,
1.847289,
-1.644169
],
[
0.873876,
-1.058502,
0.524383
],
[
1.429787,
-1.445487,
1.66337
],
[
0.772945,
-0.280842,
-1.980042
],
[
-0.683... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"nmr_87"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7213096039969605412492672 | 7213096039969605412492672918859519226187017321112152993427531418753136818537519038636039970173889111144144739949769276535893684953819620314335452919200306 | 2025-04-16T17:56:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -981.727117 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7202007286607403308388441 | 7202007286607403308388441185061752425809172789577044313491189352797841634823709489975771311274960865674729791163309483880681233602223100003203454325863357 | 5694313311208796290144184363344289222907901608250595768006051458871733263833179178585318361910772073650886646653799688021019996689286501623733846685782754 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.598135,
-0.158978,
-0.76105
],
[
0.553115,
1.55062,
-2.113385
],
[
-1.072573,
1.250027,
-0.681231
],
[
7.110091,
3.880583,
-0.26103
],
[
6.950205,
2.211274,
-3.40481
],
[
8.711117,
2.903651,
-2.261723
],
[
2.3809... | [
false,
false,
false
] | C6H6F6O2 | C3F3H3O | A3B3C3D | [
"C",
"F",
"H",
"O"
] | [
0.3,
0.3,
0.3,
0.1
] | [
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)COCCOC(=C(F)F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1272021517372209930733688 | 12720215173722099307336883896517019909647105674990848973749653401304442350403274818772111568523906083579892731288838618037672160265732262708217596338812979 | 2025-04-16T16:07:11 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -746.362885 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1312861698750056222832733 | 13128616987500562228327333162886990689473397121392783925998550233393590958586643942703776351084890071817394098003498195140821948071112908528597956591241187 | 10388542895994304068586514568030156229441975629841714549281232532710178364159164936899307051294306257297836358398144559997141520527988507091159870042038681 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.956029,
0.091716,
0.007893
],
[
0.49045,
1.453431,
0.347767
],
[
0.530711,
-0.540225,
-1.259946
],
[
0.472434,
-1.019625,
1.398968
],
[
2.783829,
0.121191,
0.03527
],
[
-1.050406,
-0.931557,
1.545592
],
[
0.96447... | [
false,
false,
false
] | C5H12O2S | C5H12O2S | A12B5C2D | [
"C",
"H",
"O",
"S"
] | [
0.25,
0.6,
0.1,
0.05
] | [
16,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"eips",
"esp_S(=O)(=O)(C(C)C)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1270923724392628306880816 | 12709237243926283068808160135671522607506461174256183075785632648691181898998814319784018293863930208101053891988800225069426272338391682382235815935070854 | 2025-04-16T21:38:17 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -883.744286 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1330719186759871865421904 | 13307191867598718654219040225766472520790907686871072411802249180924240980522408622397439601344052295114303790333129860835367726478044967107694440605704971 | 5837438780227815232006783136254481270605969439676297263592562054681785214266624231567082259186204855675058544391043924262675203452045059515166977735334657 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.934849,
-1.668589,
3.888962
],
[
0.102436,
-1.610529,
2.697883
],
[
1.323151,
-4.068606,
2.743413
],
[
1.316572,
-3.187793,
0.747066
],
[
3.160223,
-3.228927,
1.916351
],
[
1.994082,
-0.731569,
1.836278
],
[
3.98... | [
false,
false,
false
] | C6H9F5O2 | C6F5H9O2 | A9B6C5D2 | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.22727272727272727,
0.4090909090909091,
0.09090909090909091
] | [
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCOCC)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1272741293589892955877136 | 12727412935898929558771366186434098449831222580937021886223593779303126757323452325623685679178510459749088778818158549491163813403754601841634287108239044 | 2025-04-16T17:49:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.300248 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1238912557286302001460103 | 12389125572863020014601034823083720569007785377757219278345583747417867254150415808133291561516930228608768143274807684692515972596816598163183746155761957 | 7434810266874463697667273770885313741475623991563078544206796018923353861258813557351816371136189740675727768977738496719687679017968843901667312119552961 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.143848,
-0.566446,
0.243659
],
[
3.151775,
-1.427984,
0.372571
],
[
2.067373,
1.872531,
1.078654
],
[
2.51645,
0.198261,
2.440863
],
[
2.787741,
0.273915,
-1.072834
],
[
2.247634,
-0.276594,
-2.328779
],
[
2.4727... | [
false,
false,
false
] | C6H10F4O | C6F4H10O | A10B6C4D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.19047619047619047,
0.47619047619047616,
0.047619047619047616
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(C)C)C(F)(F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7242071851149417259590985 | 724207185114941725959098533205408617380308090293314105347227410310636797611978253001847078115800452959640248355763144355822286688519781533985750511901138 | 2025-04-16T22:04:30 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -729.92229 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8539537375855424363086516 | 8539537375855424363086516433752689082837254107110828614824849078367221688523442691491489988741194206565750015451094643429755009784167878958699709748359795 | 6830279757459569410417092325396614066015031802626374285442798355638009457525121048936615683130460049781108175337120724907043429287836970209517752704374843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.04072,
-1.107969,
-0.669146
],
[
2.911379,
-0.123613,
1.30822
],
[
2.234478,
3.687245,
-1.76612
],
[
1.779573,
4.412574,
0.245377
],
[
3.817419,
3.823041,
-0.281136
],
[
2.194127,
2.291127,
-0.003728
],
[
2.41007... | [
false,
false,
false
] | C4H5F5O | C4F5H5O | A5B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.3333333333333333,
0.3333333333333333,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COC(F)(F)F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7254864011757837482956916 | 7254864011757837482956916449593987386066273045761857196643314613317216442081264583836364098319987320836898303421094535619920946434439499147207048339903935 | 2025-04-16T17:45:47 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -510.800083 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7033945230619635278719345 | 7033945230619635278719345668676624171789894061526699517265149702404679950055424610773646338404067685828916744350414691684525713742240930191377729402200447 | 7781256764924863506047013395462937590848179936409791104871096905157506544365354011660539459841079335229111280454866707492116732008103663154189817251224628 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.647459,
-1.180307,
-0.101418
],
[
4.634942,
-0.955248,
-2.302096
],
[
2.232538,
0.585756,
-2.036434
],
[
0.84479,
0.492245,
-2.413706
],
[
2.700503,
-0.344528,
-1.082528
],
[
4.223915,
-0.344357,
-1.129835
],
[
0... | [
false,
false,
false
] | C6H12F2O | C6F2H12O | A12B6C2D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.09523809523809523,
0.5714285714285714,
0.047619047619047616
] | [
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COC(C)C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7254830803784440645005317 | 7254830803784440645005317963403146454690990456597280850001984904493049629839457340167724927006246083817923214961673788511509245244936341837168048695764650 | 2025-04-16T17:32:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.649231 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2084668885018215539240604 | 2084668885018215539240604985443272211377691819775643410739437165561364179527871358339624317946280835327091302636857682546501468308779148136471886366793822 | 10809905265033311134996534822139750378588090811630178923354623829460975212341884794174047284983135294800829259810561929550620881661377351024641834314140948 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.497172,
-3.441938,
0.861595
],
[
2.806132,
-2.482064,
-1.078024
],
[
0.974126,
-2.1067,
0.054133
],
[
2.931913,
1.271812,
4.893695
],
[
2.475877,
-0.933559,
2.106642
],
[
3.003164,
-1.111328,
0.817017
],
[
3.0580... | [
false,
false,
false
] | C4H6F4O | C4F4H6O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.26666666666666666,
0.4,
0.06666666666666667
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)COCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7258553193140305570040691 | 725855319314030557004069104049643076995788202939429266459782859144777216497797440899101671592079428747331243636005684304978243332657381213816713706916720 | 2025-04-16T16:24:36 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,106.301232 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4366315254870208332627381 | 4366315254870208332627381134974555244830772976599161874644171163418103155470168465816623908474236980042529653262149419684524518041327875427756956443429692 | 533565532881088938720327353050805155015049780139425227597574973973445332123855771272506249461123526249368094741302635832955389519061522740726191719601686 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.178706,
-0.450289,
-0.086069
],
[
3.171466,
-1.281584,
-0.434236
],
[
2.278308,
0.771366,
4.187658
],
[
3.908974,
2.026428,
3.459861
],
[
1.926167,
2.887138,
3.774776
],
[
1.843068,
2.964641,
-2.469116
],
[
3.935... | [
false,
false,
false
] | C6H6F8O | C6F8H6O | A8B6C6D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.38095238095238093,
0.2857142857142857,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)F)CCC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1274950720723227196369688 | 12749507207232271963696882267459039624625579784259853517203589834543592011279639722674531752195025857609830255692752714936546028517476343078492543259208734 | 2025-04-16T21:04:12 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -947.100042 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4638350259258777206599734 | 463835025925877720659973460510770893012844602620316119246129170271891369235679396499271825466528549765917603199461140552117088200556792159569922787128477 | 5904076714357756576185802103520808581484640858758550526578784722644437965629545161499612880950046141264358235242258825027304343125748380227921968542844854 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.995003,
-0.336221,
0.08322
],
[
2.88309,
-1.436382,
0.012805
],
[
4.263685,
1.194625,
-3.25454
],
[
2.516467,
0.663869,
-4.502124
],
[
2.698196,
3.324858,
-4.063317
],
[
0.979638,
2.457003,
-2.969328
],
[
2.76679... | [
false,
false,
false
] | C7H10F6O | C7F6H10O | A10B7C6D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.25,
0.4166666666666667,
0.041666666666666664
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC(F)(F)C(F)F)C(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1274205398655059069321348 | 12742053986550590693213489429901296802023168627962523667110947670219158372643744877387680519091461636404836003629028251880999216855449684957254929489759835 | 2025-04-16T15:43:52 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -248.575268 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1311461065175084974473538 | 13114610651750849744735382585408840154468275401691518319788115096573925974617322951072128012011199589382036172532335433075684016403571965539186262998454321 | 7298205710190926338486623593102955135922019423614719802607620372343294718739753831687140777712165539972299295383064482420704016736036630531791504497895848 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.419049,
-0.432655,
0.910891
],
[
2.500392,
1.257577,
-0.10812
],
[
2.991899,
-1.001291,
-0.825664
],
[
2.666837,
-2.46174,
-0.574782
],
[
2.225373,
-0.053494,
0.077705
],
[
2.771288,
-0.726779,
-1.861263
],
[
4.0... | [
false,
false,
false
] | C3H7NO | C3H7NO | A7B3CD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | [
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"nmr_94"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7287744620620617319325575 | 7287744620620617319325575679183862114455391588354488678346373996078578347240726290605443409784917636167939860160685681708779802929749957816921964955540413 | 2025-04-16T16:33:01 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -784.479959 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1347782833110079560678417 | 1347782833110079560678417381356409824470077137573032059495784498353085239802309102623709659488765660369359457472861752610602858729203283189839203957701189 | 12695297750145094561612256801467028630528132384109567808448740470829515687027215796017265987306250468196717525146550087798750407232256528818489160716331799 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.78938,
-2.274252,
4.004285
],
[
3.989015,
-3.480622,
2.326647
],
[
1.43342,
3.502496,
0.157549
],
[
0.449709,
3.856115,
2.111424
],
[
2.004868,
-1.447984,
1.952739
],
[
0.90926,
1.094509,
2.721141
],
[
0.599938,
... | [
false,
false,
false
] | C6H10F4O2 | C3F2H5O | A5B3C2D | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.18181818181818182,
0.45454545454545453,
0.09090909090909091
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)COCCOCC(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7288647443908051536429168 | 7288647443908051536429168547514761549679360779978973419359320160771102453868893794923021076906935571841451054982232400731215142387664602135600903638720714 | 2025-04-16T19:00:21 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -705.884216 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1056514755522761199350190 | 10565147555227611993501900201208607291491413867908097152648980956128258617940081414531989668558927574899737299960905284023078450428495832565008648793038172 | 4111872603020832048494635989440959658232010993418619145669970582176411441310833704424086185712226050025170978025520711866513064080360957074688823622959841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.073573,
-2.775112,
-0.338059
],
[
3.762842,
-3.230963,
-2.031252
],
[
0.506673,
-0.114251,
1.801935
],
[
1.544207,
-0.307934,
3.719936
],
[
3.356716,
-1.374032,
-0.806247
],
[
2.76915,
-0.217601,
1.821236
],
[
2.... | [
false,
false,
false
] | C4H6F4O2 | C2F2H3O | A3B2C2D | [
"C",
"F",
"H",
"O"
] | [
0.25,
0.25,
0.375,
0.125
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)OCCOC(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7288641704777283343475728 | 7288641704777283343475728155467928427822369867213048231455408527241341443366788746166017515014697524018840421803385219748385570646831540050485872227023609 | 2025-04-16T21:13:40 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -273.01392 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2496399718583041853052903 | 2496399718583041853052903984929430317405321637061098910802102826363612411906803876999202074068444439701377527107989676461581422769993822668678136863131406 | 4233426273496711668685593218088489818277450071458641885317510461992100424114004227383212650890406755651320377812638603744581074857402060815134525945302598 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.008018,
0.072717,
-0.01734
],
[
2.529585,
0.071392,
-0.050317
],
[
3.092417,
-0.437609,
-1.37102
],
[
4.61436,
-0.447662,
-1.412233
],
[
5.161066,
-0.94838,
-2.737316
],
[
6.575239,
-1.010333,
-2.765691
],
[
0.62... | [
false,
false,
false
] | C5H12O | C5H12O | A12B5C | [
"C",
"H",
"O"
] | [
0.2777777777777778,
0.6666666666666666,
0.05555555555555555
] | [
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"bde_bond_18"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7291676750735825993145289 | 7291676750735825993145289396603567520837733173674607802705813682816206113221869385195950848447059444343840517916142238135312831629281174130956434269607778 | 2025-04-16T18:44:42 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -769.238145 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3647892166492114186830248 | 3647892166492114186830248551627360758256195984739577065226174625940506974772719879030236242377783068247539178913610500855953001140168451680730996581967355 | 11018460462689263506169514041928620971683666685526344875088830781029917270826869392750744626670367223450993500543301099361578561108059072783897397925276307 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.054602,
1.740016,
-0.273126
],
[
1.376198,
0.405181,
-0.675176
],
[
3.402796,
-0.205024,
-1.204413
],
[
-1.569961,
-0.783217,
3.579707
],
[
-1.649598,
-0.955391,
1.396498
],
[
0.361583,
-1.022159,
2.428991
],
[
2... | [
false,
false,
false
] | C5H7F5O | C5F5H7O | A7B5C5D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2777777777777778,
0.3888888888888889,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCCOC(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7297540306610693413264286 | 7297540306610693413264286744556444433415193874783903105475290733729587976702866879742001444707660660488784538850337310338440260322063124899330260565948460 | 2025-04-16T18:26:34 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -332.907082 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2746256296597159625993176 | 2746256296597159625993176982792822509249906791287304449864436726679628793631182864361181572479715024032312030468332409445168680683284490571351057154777982 | 419392440802508155477976166824420443342899319870230705633584296680982053268851322067249501461539554844555793616446601978621594282826716290338217940327091 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.337726,
-2.226238,
2.861933
],
[
2.973095,
-2.538686,
-1.32657
],
[
2.911859,
-1.314066,
0.715865
],
[
2.287607,
-2.449041,
-0.087125
],
[
2.219282,
-1.080075,
2.045283
],
[
2.506038,
-3.596812,
-2.143776
],
[
2.... | [
false,
false,
false
] | C4H9FO | C4FH9O | A9B4CD | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.06666666666666667,
0.6,
0.06666666666666667
] | [
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7276426132094481192017837 | 7276426132094481192017837947305511682638050009959390238883223260358426372354566900240820428058347875528200453805678619052924695316016763120721180791818195 | 2025-04-16T16:03:23 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -449.214996 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7975822342121104706867138 | 7975822342121104706867138243143286528236768588810620597927509452679092114996817165868985826683288928104752947239280038751169264622247578919261748183682079 | 520525312347257981233194528455159422589840119114165335115713986331964770870655029201258808550937724932792106438181074148120564217114422809644996985455691 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000065,
-0.000122,
0.00001
],
[
-0.923269,
-0.171489,
-1.623669
],
[
0.888329,
1.651327,
0.042824
],
[
1.25224,
-1.387766,
0.156865
],
[
-1.217341,
-0.092104,
1.423937
],
[
-1.451766,
-1.126492,
-1.676776
],
[
-1... | [
false,
false,
false
] | C4H12Si | C4H12Si | A12B4C | [
"C",
"H",
"Si"
] | [
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
] | [
14,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"nmr_TMS"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1278151430607049236542917 | 12781514306070492365429172377287833405519696124122280553051906437150332744699443151357817591971927569592721782271967415821567510114386038255279369732380159 | 2025-04-16T18:09:29 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -531.415671 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9520714790517227886004002 | 9520714790517227886004002874500559299586019539702652892662668428903657513734237147571755093802779891114465445057985052974531964011804975321285854290132908 | 6137372839251070120651455390235861699312786988831454597930282183256242964097229414337709226142273841487114081126245514759962080906793704791540007701590924 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.094838,
-0.54637,
2.011114
],
[
4.406886,
0.534709,
0.244141
],
[
4.736592,
-1.621822,
0.144488
],
[
0.930256,
-0.137897,
2.534776
],
[
2.831371,
-0.876515,
1.342348
],
[
2.266235,
0.225497,
2.235315
],
[
4.26434... | [
false,
false,
false
] | C4H7F3O | C4F3H7O | A7B4C3D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.2,
0.4666666666666667,
0.06666666666666667
] | [
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1280370434949233674094842 | 12803704349492336740948425115017866924948139622206415574321505461557684931664962300784305225059175884445342948912058118472304540903950473928525415500560844 | 2025-04-16T18:57:04 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -235.901534 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8634460335537776049145918 | 8634460335537776049145918568833484124144007000435154499249649183727940332198209275260322320336988608015617231874753768589884621188850155726659769027800002 | 8858781416307130709552090632422665726741506448896165545148148917504682367755291539735295900072874688620879998596678890467171494822663680549125938868306187 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.736085,
1.260605,
-0.225429
],
[
1.46206,
-0.000336,
0.236684
],
[
-0.720595,
1.261651,
0.231315
],
[
0.734542,
-1.260706,
-0.224551
],
[
-1.4481,
0.001285,
-0.229976
],
[
-0.722137,
-1.259646,
0.232194
],
[
1.25... | [
false,
false,
false
] | C6H12 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 2 | 0 | [
0,
0,
0
] | [
"nmr_12"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1281381513378832483946796 | 12813815133788324839467962420659654103167597081874793564169742083454177575134972940770803124661193945788374415609747166961262766987596383137278224293271056 | 2025-04-16T21:51:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.485779 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9619810340858750172959903 | 9619810340858750172959903013454183445248014809471049751569937459620751618590999065662514684460537001205302706839638948008736111266806135276487810024217718 | 3344261936297660079869967679519022962011799875897177810944044300889239302327364393161597448224507518576578595507242325079049290035877230540348661196242754 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.007738,
0.065666,
-1.350593
],
[
3.177596,
-1.186094,
0.465189
],
[
2.333995,
1.09557,
1.996412
],
[
2.508622,
-0.09625,
-0.062692
],
[
2.911966,
1.152545,
0.711928
],
[
1.032557,
-0.403223,
-0.126146
],
[
2.7243... | [
false,
false,
false
] | C5H10F2O | C5F2H10O | A10B5C2D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.1111111111111111,
0.5555555555555556,
0.05555555555555555
] | [
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1282715727766904590459799 | 12827157277669045904597992679859367096171919004338428038687738302267474805235155233808895837299662722394695574228826421585518007337970538166609508119272328 | 2025-04-16T17:21:07 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -372.224049 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1337859234986435255674325 | 13378592349864352556743258834954791440835735433098064836903872354419338172240269743717684474179066250022381895741396670649421174434107086649917032096218395 | 448070608812101852006706212439908745644690453282181089596130749749897216291861966876928343954810910743010235919394417893175553215266370870171476353798418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.805496,
-0.553606,
-0.633546
],
[
2.222709,
1.902532,
-0.979644
],
[
0.79721,
2.056597,
-1.109624
],
[
0.26336,
1.438712,
-2.405396
],
[
0.044634,
1.562713,
0.129458
],
[
2.729141,
0.583459,
-0.861656
],
[
4.2395... | [
false,
false,
false
] | C5H11FO | C5FH11O | A11B5CD | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.05555555555555555,
0.6111111111111112,
0.05555555555555555
] | [
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCOC(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1284280290978034915768160 | 12842802909780349157681603993807149682058611063582898166948042049610329178617070921211525349997713841922112295059145521260453277675739085963999888722767199 | 2025-04-16T15:45:59 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -155.990108 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2037107058857911194972735 | 2037107058857911194972735456090076246185704699255210434656809452765849655729962808128831633450425214400810530805415032354949745032702857239157430326104473 | 5336013996114821287052324702562571039648994531890418847387945395571224547305465861651048495992150520770081941522830351618109902854652921060017769693896069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.867743,
0.011587,
-0.073616
],
[
-0.506531,
0.753807,
-3.889065
],
[
0.380248,
0.274807,
-1.42623
],
[
-0.019482,
0.490649,
-2.536279
],
[
0.515533,
-0.956671,
0.284493
],
[
0.517927,
0.776475,
0.620931
],
[
1.95... | [
false,
false,
false
] | C4H6 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"nmr_52"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7372889414189629035018833 | 7372889414189629035018833664994913486518040688603522986410006566467443775980379035091001772729073037087511497642280905869477634156174364581516804726808273 | 2025-04-16T20:10:30 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.275376 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4974011063018788734259729 | 4974011063018788734259729120944613553604697504380051479983255569563207571413983137993948000526814342721441808381861307983470636576403622436882413105903494 | 5366750228803056458999030598334670952630527033831305617881252349875459122023871575972476046265714319634827418642706033308148751804373671799682837065047339 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.224276,
1.355385,
0.123506
],
[
4.979462,
-0.603387,
-0.582885
],
[
1.729461,
-1.179401,
-2.989794
],
[
3.748641,
-0.511488,
-3.611684
],
[
2.392444,
1.375306,
-2.026841
],
[
2.93741,
0.200864,
-1.488006
],
[
1.0... | [
false,
false,
false
] | C6H10F4O | C6F4H10O | A10B6C4D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.19047619047619047,
0.47619047619047616,
0.047619047619047616
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)C(OCCC)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7380336922189067884723879 | 7380336922189067884723879249826261175939621577153447089673282763591501050552849123868067359566074552487400242661365595906323452411444552695753645900007190 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.993386 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1283179514912377591352044 | 12831795149123775913520446680909262649177229729235089716420472704630322739716709150936430932109175980976708169678553860717747527480341421355035270796819279 | 9279661653606527040354272277089457710935583676728060883791155671113107792027877759125801935941948048901206428351930218519339105033378927912568310922080240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.482712,
2.085851,
2.599925
],
[
0.959777,
0.692539,
1.87014
],
[
1.251318,
0.768576,
-2.59
],
[
3.244026,
1.016306,
-3.535374
],
[
2.770907,
1.105832,
0.588968
],
[
2.821621,
2.196105,
-1.531155
],
[
2.146538,
... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCC(F)F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7398400248865008812061631 | 7398400248865008812061631187189556582845379326568764901885951957845409630601607680142243284566446556241688981837138577247021290930807784378127830690143864 | 2025-04-16T15:43:58 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -745.198055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8150108514608686755450546 | 8150108514608686755450546135625357945380373987847533116663718297474507529491052946016327319749276810887452649359057235152797081302945927097580289417486042 | 466648328731994215027597383714490611706543582619580481729630034263402568030301890472079761910015405266540628792025683133364182387262965124715540205694019 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.955012,
0.035264,
0.162267
],
[
2.602908,
-1.014554,
-0.819566
],
[
4.295089,
-0.378329,
1.341082
],
[
2.647996,
0.671267,
2.322522
],
[
2.825821,
1.182262,
-0.359256
],
[
2.424331,
-1.524261,
1.861083
],
[
2.325... | [
false,
false,
false
] | C5H8F4O2 | C5F4H8O2 | A8B5C4D2 | [
"C",
"F",
"H",
"O"
] | [
0.2631578947368421,
0.21052631578947367,
0.42105263157894735,
0.10526315789473684
] | [
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCC)C(F)(F)OC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1287499092656358424255752 | 12874990926563584242557526297960381145645615347448744361598050559634279335445124827999367912483935694673535932532833624174487368976932910890036630505706742 | 2025-04-16T21:28:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -307.755698 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5400281953192715798021537 | 5400281953192715798021537398561239646337566464994552439939831479469583888185003518963919623736331071983640123196635322706449998686049723165077912119321587 | 8155240561434629351894452879822512909969604166972787214176662450646486438810620892622977676109634623320700414107445686253644610751710979834218122389672094 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.093498,
-0.095803,
-0.043233
],
[
3.018354,
0.269155,
1.04838
],
[
0.379893,
-0.172108,
1.205177
],
[
0.459586,
-1.559859,
1.798986
],
[
2.41205,
0.120527,
0.016251
],
[
3.021314,
0.152273,
-1.354124
],
[
0.78253... | [
false,
false,
false
] | C4H8O2 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"nmr_22"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1287998225749684237430193 | 12879982257496842374301937322339867268251619437162662487199207401904246055188285645805864750426907097769786259072923422899812154396937930059390360508417655 | 2025-04-16T21:43:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,042.937403 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5602778350374100366292517 | 5602778350374100366292517039778528097916101939764794653134745306228030476042787017513138181281445000103590318794923969156402665856792188046173507117701475 | 7774207120113012811156203387817053526285257451320352887700274217331005085699396114254410986474484650434740415056606937386620942353869563112939187592242840 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.973087,
-0.281531,
-0.008946
],
[
2.757762,
-1.441693,
-0.495587
],
[
2.324722,
1.064897,
1.970949
],
[
2.299474,
-1.102676,
2.1977
],
[
2.02486,
0.030273,
-2.725382
],
[
1.086,
1.771853,
-1.799919
],
[
5.083733,... | [
false,
false,
false
] | C5H5F7O2 | C5F7H5O2 | A7B5C5D2 | [
"C",
"F",
"H",
"O"
] | [
0.2631578947368421,
0.3684210526315789,
0.2631578947368421,
0.10526315789473684
] | [
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OC(F)(F)C)C(F)(F)OCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1288092774334705111433688 | 12880927743347051114336886828979844085047040899509933989166835329524917934847935012014702072587267290163751243225440326122754896983254208568564907083131965 | 2025-04-16T16:08:10 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -247.297812 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8423303474443931440398925 | 842330347444393144039892518229387229805967055285005548328415800636089851597982083211990610115527012115350101498478359928554048693221627989712413818875934 | 1145777956735889558947822453154637529444488981522161014474898607775192348036049193888724879000876459905085965664431570595288791009140783702741077488473700 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.863992,
-0.015508,
-0.003675
],
[
1.372781,
-2.053991,
-2.68416
],
[
0.462809,
-1.309073,
-0.335423
],
[
2.253261,
0.091579,
0.25411
],
[
0.971807,
-1.733457,
-1.659014
],
[
0.796549,
-2.046582,
0.404493
],
[
-0.... | [
false,
false,
false
] | C3H5NO | C3H5NO | A5B3CD | [
"C",
"H",
"N",
"O"
] | [
0.3,
0.5,
0.1,
0.1
] | [
8,
7,
6,
6,
6,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"nmr_78"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1288702199289133850358467 | 12887021992891338503584670992610663511026158266868364601725227410729521051627791881031898573603221922105954715756160790978974310420332085232866545812084174 | 2025-04-16T16:48:31 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -837.251704 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5435206505237783028688911 | 5435206505237783028688911215835612584218792242187138844460673076320836870186766784257153519360155713921336220189122752266858919511272258407822844643685941 | 4130801657889596686242109251727391586116646024483139787097914025865577856239899014874787161578591050219249061107314171546293953873395541793504360832146355 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.947511,
0.107314,
-0.077212
],
[
2.280994,
0.088519,
-0.008234
],
[
2.71142,
1.352657,
-0.011292
],
[
2.783924,
-0.687301,
1.191049
],
[
2.230707,
0.015622,
2.706196
],
[
2.739201,
-0.501262,
-1.126218
],
[
3.871... | [
false,
false,
false
] | C2H2ClF3 | C2ClF3H2 | A3B2C2D | [
"C",
"Cl",
"F",
"H"
] | [
0.25,
0.125,
0.375,
0.25
] | [
9,
6,
9,
6,
17,
9,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"bde_bond_23"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1289941804819778619976240 | 12899418048197786199762403563304488868359200402466172226355988407152830009585068193903733103472188935406226086294948935614722763809685888198644922648326918 | 2025-04-16T21:43:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -709.288706 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1156667351792007092553218 | 11566673517920070925532182907204477625866061398846416688889610541120244253773204012400439064526025851733772070132731411967861887128090436362206977939602037 | 8420673851753691271327539432600358811437521937430196779824775808540085287120865283957399180737841836102226934230151231625832545891696168130981690614817620 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.196296,
2.576536,
1.599975
],
[
4.449168,
0.93134,
2.824546
],
[
4.687432,
2.919665,
3.69589
],
[
-0.951302,
1.989274,
-3.018938
],
[
1.085706,
2.302755,
0.686824
],
[
2.420724,
1.88981,
0.923728
],
[
2.88652,
... | [
false,
false,
false
] | C6H10F4O | C6F4H10O | A10B6C4D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.19047619047619047,
0.47619047619047616,
0.047619047619047616
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCOCCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7428306177181450198045644 | 7428306177181450198045644053658584753816605732869950581469370046386743451771491614530247310584121343147724281264540925289514282959472685773032946159850931 | 2025-04-16T16:32:07 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,166.191086 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3750368402822017464683155 | 3750368402822017464683155824429157736998110597138803257618483315369968362269559313051768737569844145287156252956976716635406148343839894633831476539530999 | 5214366021902719607077111341774890613493690667327404136814045123825139924870646088983803140106125200727282135271376341606325704292842704814589905518247566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.038107,
0.136283,
0.171084
],
[
2.905358,
0.232467,
1.352292
],
[
3.931453,
-3.018408,
-2.27861
],
[
2.075848,
-3.853215,
-1.485142
],
[
2.676648,
2.31524,
-0.345816
],
[
4.266763,
0.925148,
-1.013618
],
[
2.2792... | [
false,
false,
false
] | C5H3F9O | C5F9H3O | A9B5C3D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COC(F)(F)C(F)(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1291634445624415141759647 | 12916344456244151417596476172234343541525785098663511604628515042082052956913130264787166401454207667676590074713720958582145067486732958848860658611180507 | 2025-04-16T17:06:23 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.144824 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3371153160909750877253445 | 3371153160909750877253445802827499089167640077152653659359787554059288338731192356672291316217370286586613334992111972612175708290767534240143936290094643 | 12613488824245223626118475876949875687717851889461040476305251558285517725354555424200064830086517655502355799997640720760162822328976890996448694398942904 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.170098,
-0.023882,
-0.181498
],
[
2.920612,
1.323217,
-0.070555
],
[
2.948492,
-0.213718,
-2.291374
],
[
4.534209,
-0.834719,
-0.87563
],
[
4.006367,
-2.385195,
3.092091
],
[
1.975691,
-1.837302,
3.697658
],
[
2.... | [
false,
false,
false
] | C4H4F6O | C4F6H4O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COC(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7436845604464170758943588 | 7436845604464170758943588640220932700301362866195299178174774975871397269429400824811210829967552757249287542936920673277078293708535191569814562275553973 | 2025-04-16T19:56:50 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -907.791131 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8875583313179609478872498 | 8875583313179609478872498100203421364643253082472846992442669612572069434471950061416439422655161509103166103609209248782031511567258274802728227154660769 | 12633723196889273856025050893122667438262035990869105604779321401209792807725828186737694821954489068719579234381052292971505850769861855924488603799378159 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.926656,
1.064341,
-0.087847
],
[
1.433996,
-0.474775,
-0.495957
],
[
3.504831,
-0.77877,
-1.107305
],
[
-1.454269,
-2.77116,
4.208247
],
[
-1.958854,
-0.762286,
3.527395
],
[
-3.005987,
-2.491689,
2.692777
],
[
0... | [
false,
false,
false
] | C6H8F6O | C6F6H8O | A8B6C6D | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.2857142857142857,
0.38095238095238093,
0.047619047619047616
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)CCCOCC(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1292887304383329946558028 | 12928873043833299465580283300801032503928926872339098636586380149513352032656423427664847952157117721301464011101047655947267272063652545500772535076097410 | 2025-04-16T20:24:25 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -531.395542 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1297126007146467232656969 | 12971260071464672326569694296680654540622571605056151186143930839008324104612079552102600539969395288710233064962615222109672121336317263027598966433976096 | 3163479783032237216164810484039172728989477734710553040200167256816078911026752489933264245721236874464417755405560767856073197729897016394324198992487669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.726137,
-1.220862,
-0.47307
],
[
4.863808,
0.077921,
1.317405
],
[
-0.866079,
-3.914058,
0.272212
],
[
2.322299,
-2.315711,
0.634171
],
[
2.828845,
-1.03415,
0.941407
],
[
0.903781,
-2.37984,
0.630966
],
[
4.3403... | [
false,
false,
false
] | C4H7F3O | C4F3H7O | A7B4C3D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.2,
0.4666666666666667,
0.06666666666666667
] | [
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)COCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7454048394467443591092311 | 7454048394467443591092311695973120260315304693071600661037510504675849031774533109532381163996203885384517908572714373576053702705427883883427623313307890 | 2025-04-16T17:17:43 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -196.54925 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3853970936723909540869293 | 3853970936723909540869293596984432215717795879035429396486511410686428732801066744980137805686644272993043198166194652985094410362424786922416753309819679 | 5869252724682439901105040653519031778807881440890703359782788950168942881690328289061776956384270184988935940843239340527814398578186028023361872647590405 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.98481,
-0.027848,
-0.053443
],
[
0.465964,
-0.788844,
1.166058
],
[
0.553839,
-0.666774,
-1.365601
],
[
0.927586,
-0.191578,
2.459197
],
[
0.133679,
0.2846,
3.406767
],
[
2.077584,
0.021948,
-0.007668
],
[
0.6275... | [
false,
false,
false
] | C5H10 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"nmr_74"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7488074554880924862598459 | 748807455488092486259845974237135653331623670912883855381139538974764519509262845167908765210358447754481375749081849544866821759266378694934124492245458 | 2025-04-16T16:57:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -748.614116 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7635579460628942460372321 | 7635579460628942460372321215596973762568026138153692799332280675966097333966874424658328325812119951835167274842127692013631160087530033880528801821230324 | 7499024973027644484498287543928362158636483140745887585214308747787949906258456087994389182607723264415038937769949784065663143677120565342884139158173658 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.471813,
0.540314,
-3.19362
],
[
1.138725,
0.741381,
-1.470548
],
[
4.469954,
1.894179,
-1.880498
],
[
2.560483,
2.987091,
-2.027345
],
[
3.061209,
-0.414619,
-1.237614
],
[
3.06887,
-2.717785,
-0.560469
],
[
2.56... | [
false,
false,
false
] | C7H12F4O | C7F4H12O | A12B7C4D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.16666666666666666,
0.5,
0.041666666666666664
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCC)C(F)(F)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7469903518744935257750459 | 7469903518744935257750459387978237693533777099463923865800753639471219175793176884210498577125978025272847772688415053224930346618527708291304854981271053 | 2025-04-16T16:29:32 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -787.924414 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7293246115124142922541789 | 7293246115124142922541789003892257567438134484657819790316244253624709360659163478205225815899405995331087518279490687898636437212573375545192542189975 | 1469754445686175449124467035896861345288111928739369555061957995879252265597256635677482363030284105167308387844910808048573745620671106614062260183938651 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.759552,
-0.638352,
0.946039
],
[
4.679086,
-2.702093,
0.153003
],
[
-1.087216,
-2.689959,
-2.324204
],
[
0.566505,
-1.726073,
-3.433246
],
[
2.189163,
-1.983817,
-1.115424
],
[
4.264079,
-1.405963,
-0.100892
],
[
... | [
false,
false,
false
] | C8H14F4O | C8F4H14O | A14B8C4D | [
"C",
"F",
"H",
"O"
] | [
0.2962962962962963,
0.14814814814814814,
0.5185185185185185,
0.037037037037037035
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC(F)(F)CC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7495656076764025115583326 | 7495656076764025115583326677756868257934222325930942731322241981221036822301119826432723212080863482477198389722341341807870797868406957290517552374687109 | 2025-04-16T17:19:33 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -229.308416 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1041325362623492855033084 | 10413253626234928550330842251314398973710499493854215522033667575621749620218146547215870759337197454204665842732927202414657261036006514874871620392089980 | 10336096299992607999193659857205260068503200832380465817670412351008889981559601620509592131871585878933106847096781720180939198053092666743737909513029851 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.419561,
-0.761783,
-0.097115
],
[
-1.905902,
-1.118389,
0.662533
],
[
-0.507323,
-1.125983,
-0.034629
],
[
1.371893,
-0.84017,
-0.101662
],
[
1.944869,
-1.099071,
0.636757
],
[
1.218381,
0.127559,
-0.004469
],
[
... | [
false,
false,
false
] | H6O3 | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
1,
1,
8,
1,
1,
8,
1,
1
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"esp_O.O.O"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1301762338724948894441807 | 13017623387249488944418071550760770939438107875831266543963020111638723890986835525186278447494524624694693817199397967718849799114456807708721069146804619 | 2025-04-16T21:12:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -411.538837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1265721388663506476239509 | 12657213886635064762395093016527989708749155198427593503673645930527049440405291633756064782457299813747622533622180222093469883923669350199399983563842289 | 13407231347794383773432430891966806603726031850648883221194773125146362234906786652358961151209611842651567824031048895662509534092895646857986589719409811 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.758332,
-4.2875,
0.326553
],
[
2.946074,
-1.18441,
-2.324111
],
[
2.582828,
-1.845108,
-1.121009
],
[
3.35936,
-3.155919,
-1.059573
],
[
2.126103,
-0.069143,
-2.665628
],
[
2.271888,
1.130135,
-1.722108
],
[
3.12... | [
false,
false,
false
] | C6H13FO | C6FH13O | A13B6CD | [
"C",
"F",
"H",
"O"
] | [
0.2857142857142857,
0.047619047619047616,
0.6190476190476191,
0.047619047619047616
] | [
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOCCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1303703743078121129714995 | 13037037430781211297149956159885533222660466813363082349484513902412811873355967277515165002094224009596766435155739749557047101907845245096920026012656728 | 2025-04-16T21:51:46 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -132.761696 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2452278176564949462373596 | 2452278176564949462373596330636989246003443087350737987315139400943299062195000387975945663404121409926592478313513663953717878017607530860638901443969502 | 11352800419359151982477900528112610245096991248347587006777715099163898587548122597587160183295959282885854248153755010944585851710176068079041447167917640 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.074116,
-0.068298,
0.057893
],
[
3.697971,
-0.068312,
0.057878
],
[
2.23511,
-0.068309,
0.057877
],
[
4.076251,
-1.094896,
0.014395
],
[
4.076257,
0.482633,
-0.809428
],
[
4.076255,
0.407322,
0.968665
]
] | [
false,
false,
false
] | C2H3N | C2H3N | A3B2C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
7,
6,
6,
1,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"acn",
"esp_N#CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1305260149722216821819528 | 13052601497222168218195285157423754670790247049240972316058005788027759482924687046105546932402150933827104298858481813705494820625374945216312784246414430 | 2025-04-16T17:17:08 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -967.697364 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9553162452668311600745113 | 95531624526683116007451132417028538235516284239119131046888298931157161328245552512141612510525204128678859033390370700145146036025936339410891402819948 | 450688738767715830909764863941372273289140469039551544910209257950392689897356821701053220002907924537570536384804283820381636836569098752397074513528117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.306713,
0.203495,
0.296158
],
[
2.91258,
0.297165,
-1.178874
],
[
3.378018,
0.392949,
0.95034
],
[
2.14728,
-3.804496,
-0.811908
],
[
0.658013,
-2.221258,
-0.98847
],
[
2.451608,
-2.175652,
-2.231395
],
[
2.95985... | [
false,
false,
false
] | C5H5F7O | C5F7H5O | A7B5C5D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.3888888888888889,
0.2777777777777778,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(F)C(OCCF)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7578790013465375387594209 | 7578790013465375387594209570601531114322203845238396918143000894099082506157645643074211675712172175738367007253110628719638350930826675532360713763578990 | 2025-04-16T16:05:18 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.144892 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1430640605130019125041022 | 1430640605130019125041022784754695699660208440226636187672248544032907022688182253852063703623494015687527058117042496219879633586910020167876050780452985 | 11579785250795748127105360221839478419966300808368390670692080052643910671261762665604405561033187864449633850232055623572517134864341892393072182669487808 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.075139,
0.222606,
-0.63605
],
[
2.182806,
0.004258,
1.235294
],
[
2.620744,
2.392678,
-0.019383
],
[
4.423557,
1.164511,
0.045035
],
[
3.318756,
1.387085,
-1.825692
],
[
2.772711,
-3.313733,
-2.437059
],
[
2.9244... | [
false,
false,
false
] | C4H4F6O | C4F6H4O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCF)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7606784633715887315415338 | 7606784633715887315415338067673803246102367715081443489125045131298960084306771542103947969918432282546508875041654048828540049474910510423113696011536349 | 2025-04-16T15:44:14 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -707.04682 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5835814447694397257729474 | 5835814447694397257729474581881414088821597435905989016052690744547148465701150934260729544356041734334283882380110777838520738026849301187121847987719477 | 5669327916558173444176836044608263299922900974818826053282628799018371568232811096640401775405777212275246852246158002472381073459929464021961722816560437 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.090534,
0.020748,
0.040605
],
[
0.516473,
-0.509529,
-1.212509
],
[
2.551057,
0.1936,
0.177954
],
[
0.501869,
-1.054619,
1.418515
],
[
0.979219,
-2.480005,
1.121182
],
[
0.992061,
-0.532654,
2.769718
],
[
0.31428... | [
false,
false,
false
] | C4H10O2S | C4H10O2S | A10B4C2D | [
"C",
"H",
"O",
"S"
] | [
0.23529411764705882,
0.5882352941176471,
0.11764705882352941,
0.058823529411764705
] | [
16,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"ipms",
"esp_S(=O)(=O)(C(C)C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1312010607492003171699497 | 13120106074920031716994976856888184944059509701263117758964140304008692645226114342900945627641390090706362733682812702373355682216787565659972957814228290 | 2025-04-16T18:03:13 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -153.855084 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1213694907210626349482656 | 12136949072106263494826568176345651829318829427090506831374714084555693928625913841866397063157055411621883316015317506851388761277566464778110172635928172 | 9241962157145624703536770307806434716703818694468793308806837310261370293739328724816160318185978964365307720373668360795310207874861493868109437020363939 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.077435,
-0.10761,
0.024354
],
[
3.052099,
1.001907,
0.797867
],
[
2.280462,
-0.047104,
0.066468
],
[
3.703129,
0.52146,
1.532414
],
[
3.703139,
1.524841,
0.092947
],
[
2.384079,
1.706747,
1.289142
],
[
2.890277,
... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
8,
6,
6,
1,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"nmr_48"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_1314751867985326090719874 | 1314751867985326090719874708578509368245520739690084562988459942182516358096741593784692626818301985915090920211088820457095730777812179147167450159635466 | 2025-04-17T18:26:41 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -530.969852 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1049474541822404390375497 | 10494745418224043903754970508975221561946746882571330856418787919760427668822595894636089864584867714054411507319112166721838136386130831865626616103865782 | 7654664253865853659454043028297520434405159839345479030010632339437623030750740865377202603426123368407124987057848029668656739354179521344595338134936416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.120548,
0.613133,
-0.134172
],
[
3.542407,
-0.66299,
0.218204
],
[
4.78484,
-1.321004,
0.399801
],
[
2.522315,
-0.125091,
0.069764
],
[
4.864735,
-1.673906,
1.427183
],
[
4.851425,
-2.170011,
-0.279315
],
[
5.599... | [
false,
false,
false
] | C2H3NS | C2H3NS | A3B2CD | [
"C",
"H",
"N",
"S"
] | [
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] | [
16,
7,
6,
6,
1,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"nmr_44"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7670104553966059779710131 | 7670104553966059779710131857640962708482333243068658072135956114666266699333994535082625481812403746714778456199419230667519726116544029092269339738430519 | 2025-04-16T22:04:30 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,082.234084 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4968067561056943222505831 | 496806756105694322250583154400514382016689252880341333133831679495632983299391612723533392261386606601227884614173940859758210596119972844760454170615399 | 3658586812021345327895630236401175720950265546997806081856902725602906682534367881335772562190650246999272511381885027221762988567498693074249999115506865 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.577725,
3.522875,
-0.750964
],
[
0.737992,
1.520097,
0.108638
],
[
2.972548,
4.247127,
0.504961
],
[
1.422167,
3.467806,
1.873283
],
[
1.843752,
-3.42784,
-1.930588
],
[
-0.300364,
-3.107844,
-2.209656
],
[
1.127... | [
false,
false,
false
] | C6H7F7O2 | C6F7H7O2 | A7B7C6D2 | [
"C",
"F",
"H",
"O"
] | [
0.2727272727272727,
0.3181818181818182,
0.3181818181818182,
0.09090909090909091
] | [
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCOCC(F)(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7703543008736391361219035 | 7703543008736391361219035320557075755568398419721754939042321902810978292645409348738558873898595625194638509016897023132069580689029753070040622720545406 | 2025-04-16T16:30:05 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -625.336333 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5508727658326344753248686 | 5508727658326344753248686687431631152343850251684553721785573692114116592556607670999211437457350530170178996064804335829268488967204790222054386518786347 | 4467387503787776635129533300402781876801607632376517656299155515416253046611625843836345105075288431383333253891814356173400678043618005749981619344520025 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.309381,
3.381043,
1.250604
],
[
1.506144,
2.172612,
1.547247
],
[
3.080015,
1.452553,
0.097178
],
[
2.782332,
3.031384,
-3.815897
],
[
2.872123,
1.210138,
-2.266087
],
[
2.5039,
2.081881,
-1.075177
],
[
2.870293,... | [
false,
false,
false
] | C7H14F2O2 | C7F2H14O2 | A14B7C2D2 | [
"C",
"F",
"H",
"O"
] | [
0.28,
0.08,
0.56,
0.08
] | [
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCOC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7725848140967119151946621 | 7725848140967119151946621239484555947760953126314283615963354581355271226019039321693263902406541207046762334815885216633754480166503324827543587451911703 | 2025-04-16T15:43:44 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -967.698553 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5637572922556254172434970 | 5637572922556254172434970310216810939158928637441136641370881097125530706058260069281539484159280147353435544001912314530635447528923153213439409203323020 | 1395141779327091959627004560821873213776145239678140696700810319220761599871412138125826406524260124032089956535163249833266167659258600074288396982330084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.103134,
-0.042424,
0.193038
],
[
2.970199,
-1.225681,
0.163509
],
[
2.818217,
0.404622,
2.318535
],
[
4.368772,
1.098698,
0.897624
],
[
0.782719,
3.91817,
-2.559769
],
[
2.737267,
4.567525,
-1.844283
],
[
2.36362... | [
false,
false,
false
] | C5H5F7O | C5F7H5O | A7B5C5D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.3888888888888889,
0.2777777777777778,
0.05555555555555555
] | [
9,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCC(F)(F)F)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1321420549818033190320012 | 13214205498180331903200124586390153689032523545147357915742970513775409099600405414433848253987753470445168042724422661007127776636091864041676413829942867 | 2025-04-16T20:19:02 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.137605 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4055573711297865527089129 | 4055573711297865527089129401688212371118337719603515162528172051238433185266193477207944788225667225565293374066006718493460372328810060243638677691686342 | 1872870489190858449852011715093143415563617597536356444943511359306645732848499553515453506108235834977079637153324698468817108618452653283398727293339446 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.432941,
0.236415,
1.153705
],
[
1.35252,
0.070513,
0.441553
],
[
2.616048,
-2.33828,
0.70296
],
[
2.140518,
-1.860383,
-1.374383
],
[
4.198996,
-1.702882,
-0.660263
],
[
3.791411,
3.364018,
-2.28757
],
[
2.725192... | [
false,
false,
false
] | C4H4F6O | C4F6H4O | A6B4C4D | [
"C",
"F",
"H",
"O"
] | [
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] | [
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCF)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1324509775696596857273036 | 13245097756965968572730366946926481872846655872645531193113725235488382284940347617134456271408204001504873967258414706509283123331945458906383343903524118 | 2025-04-16T20:34:49 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,121.538837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2442757624531504701111211 | 2442757624531504701111211369969367528024264219674268667785534122459774420018220092140908730230177911564711796745015660164343434746881093107534266281627300 | 11394641663878196678677091021998939597773456728470823351788370968490278214554290195510602425123390905976419008926273530717179041241089061737166114765687277 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.306036,
-0.714267,
3.490107
],
[
1.477095,
-1.126325,
2.372488
],
[
3.314884,
-3.155547,
2.39313
],
[
2.8271,
-2.368318,
0.393547
],
[
5.451089,
-3.168378,
0.819901
],
[
5.208224,
-1.07817,
0.260345
],
[
5.682267... | [
false,
false,
false
] | C7H9F7O2 | C7F7H9O2 | A9B7C7D2 | [
"C",
"F",
"H",
"O"
] | [
0.28,
0.28,
0.36,
0.08
] | [
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(OCCCOC)C(F)(F)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1322728890760799429247099 | 13227288907607994292470996985253255383807397262681859879158050273825831955619228492345753898954747675318238353686095872973821513009033771144467875442710335 | 2025-04-16T17:56:28 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -748.587575 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1060833807565943738546987 | 10608338075659437385469875411306049441976412279030602279786254015793421218188378561793041178746526887549519443140603485090948529600258313722666373650488758 | 3200759057254194123295807124704327301430787575387729310373726965347248895393297658764107305611852896794987538446011936363984465787496710456782197190306146 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.289583,
-2.901777,
-3.589897
],
[
3.235177,
-2.006562,
-4.14896
],
[
3.274459,
-4.73301,
-4.045156
],
[
4.504952,
-3.817373,
-2.448251
],
[
1.949348,
-2.383397,
-0.803427
],
[
0.107327,
-2.86247,
0.654768
],
[
0.... | [
false,
false,
false
] | C7H12F4O | C7F4H12O | A12B7C4D | [
"C",
"F",
"H",
"O"
] | [
0.2916666666666667,
0.16666666666666666,
0.5,
0.041666666666666664
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"esp_FC(F)(COCCCC)C(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1326062129027241134570007 | 13260621290272411345700072223501680806851469126780766956152410134191231465931238953964713191765476901150936538306560660070203387689051182296801206840148155 | 2025-04-16T18:09:37 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-wB97X | -438.713105 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3853166150218827685133185 | 3853166150218827685133185003629210540727043905156066386675938098293102442227994903725178594609431951014828909130028906576207620852396984242583242891658952 | 6572251973066836574835261639386018774629897481222820512889925030279122951956873949799196919145211183220445832014630541319497908329234582749457335179389086 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.928431,
-0.071875,
0.121555
],
[
0.420709,
-0.065568,
-1.609315
],
[
0.767227,
0.828692,
-2.123412
],
[
0.767175,
-0.956083,
-2.12991
],
[
-0.6683,
-0.06553,
-1.610707
],
[
2.248428,
-0.071025,
-0.089501
]
] | [
false,
false,
false
] | CH4S | CH4S | A4BC | [
"C",
"H",
"S"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
16,
6,
1,
1,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"bde_bond_12"
] | null | data/MD/8568/MD_1102277722709979157008568.json | null | null | null | {"basis-set": "Def2TZVP", "hash": "1102277722709979157008568434254816181269351349310903184010978040777723702040601017258753035342737033014739360631229012736163801220191603252116140541279142", "id": "MD_1102277722709979157008568"} |
PO_7804693112009180620218014 | 7804693112009180620218014384962059388894374462434053233103592833304712221475179660317580244561553209718696752173679633300508442131858688237044001120168600 | 2025-04-16T18:43:26 | DS_rsao7xrpu9ig_0 | 1 | Gaussian 16 | DFT-B3LYP | -471.462511 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6598147497680207188380541 | 6598147497680207188380541859722105390990063566887553395922298870907936452115079405995451925657638394624165867997779381825155684102642896752260934329119995 | 280097330174008164527194827067982863468973132549020555447233176675622607095140866627436934892906610949011656934939671375144091813660853269106544079012661 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.375562,
1.518697,
0.176498
],
[
2.017984,
-4.785935,
2.320486
],
[
2.906552,
-2.658017,
0.32225
],
[
3.03405,
-0.518364,
1.383019
],
[
2.357026,
-1.883229,
1.393399
],
[
2.282546,
-3.908109,
0.090529
],
[
2.79052... | [
false,
false,
false
] | C5H10F2O | C5F2H10O | A10B5C2D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.1111111111111111,
0.5555555555555556,
0.05555555555555555
] | [
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"esp_FCCCOCCF"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.