colabfit/JARVIS-QM9-DGL · Datasets at Hugging Face

PO_1000063676348449200216493

10000636763484492002164932001408980908751387870691632108109115683998767261356218382102146562291701690746870645357777830151324499584298932140890203191006671

2025-04-16T18:57:08

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.143089

null

CO_7901451566514724720863634

7901451566514724720863634127970033502757885295721068478318282275683654216920551707467726956120725001629524923443786355515835438806280901559053150846154354

11875673252635222057231643853992793399117985249359940794537612911586693467090123571439501435115763672252142738059066986094142321990621099600153328545946660

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.37833836674690247, 1.4450170993804932, -0.02906191535294056 ], [ 0.003127699950709939, -0.012313326820731163, -0.022053256630897522 ], [ 0.16566890478134155, -0.7441074848175049, 1.283406376838684 ], [ 1.3907711505889893, -0.27265501022338867, 2.082265853881836 ], [ 1.4331300258636475, -0.9336153864860535, 3.38122296333313 ], [ 2.1320769786834717, -2.214691162109375, 3.4286928176879883 ], [ 2.7362403869628906, -0.9951990842819214, 4.032312870025635 ], [ 0.2073039412498474, -0.6966509222984314, -1.0831990242004395 ], [ 0.043348945677280426, 0.0845373272895813, -2.241539716720581 ], [ 0.4303132891654968, 2.056015729904175, -0.4446483552455902 ], [ -1.2468644380569458, 1.6031935214996338, -0.6755608916282654 ], [ -0.6083347797393799, 1.8026361465454102, 0.97649085521698 ], [ -0.725121021270752, -0.5943152904510498, 1.9061341285705566 ], [ 0.2541794180870056, -1.8144041299819946, 1.078258752822876 ], [ 2.3048946857452393, -0.4565149247646332, 1.4888166189193726 ], [ 1.334931492805481, 0.8080114126205444, 2.2607476711273193 ], [ 1.6818488836288452, -2.978803873062134, 4.055670261383057 ], [ 2.580280065536499, -2.5855040550231934, 2.507735252380371 ], [ 3.587756872177124, -0.5559646487236023, 3.514409303665161 ], [ 2.734394073486328, -0.8500657677650452, 5.108886241912842 ], [ 0.19856683909893036, -0.5592418313026428, -2.9403395652770996 ] ]

[ true, true, true ]

C6H12N2O

A12B6C2D

[ "C", "H", "N", "O" ]

[ 0.2857142857142857, 0.5714285714285714, 0.09523809523809523, 0.047619047619047616 ]

[ 6, 6, 6, 6, 7, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_22222__22222" ]

null

data/MD/3615/MD_4742227589560156730233615.json

null

{"Cv": 36.74800109863281, "H": -83.26436614990234, "U": -82.75028991699219, "U0": -82.22178649902344, "alpha": 83.72000122070312, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.789240837097168, "homo": -6.386512279510498, "id": "MD_4742227589560156730233615", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.40000736713409424, "mu": 0.8449000120162964, "r2": 1853.1717529296875, "zpve": 4.906539440155029, "hash": "4742227589560156730233615177529170467113992819571452738637831719717716362195180827559914194714772450864517208716015047419369577844051932905450830195489059"}

PO_1000056294758377483029590

10000562947583774830295902260067629068406254690134340535012947687883768437487697465825872256921999554352798597356115951340026958183019011119779847867868993

2025-04-16T16:55:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.990517

null

CO_1289954443927752279396361

12899544439277522793963613940423495969281089180288355385531077549081982382685803754342686173637190760418229079481822420666891570185158976106150366682975195

4768164156939968150515190714998610022179982396898506341014413399569260660815846987331857261159088422755654077760448962011201645769255864653699717087392400

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.2055497020483017, 1.445322871208191, -0.06381721794605255 ], [ 0.04674998298287392, -0.06905988603830338, 0.03480727598071098 ], [ 0.7733899354934692, -0.5623003244400024, -1.1502025127410889 ], [ 1.3623677492141724, -0.932440459728241, -2.0731089115142822 ], [ 0.7413817644119263, -0.4621734321117401, 1.2562068700790405 ], [ 2.1565768718719482, -0.16496872901916504, 1.4089990854263306 ], [ 0.014726467430591583, -1.1906557083129883, 2.182030200958252 ], [ 0.7333772778511047, -1.6318085193634033, 3.2804744243621826 ], [ -1.1853126287460327, -1.3832957744598389, 2.0727460384368896 ], [ 0.7291306853294373, 2.0124189853668213, -0.0662928968667984 ], [ -0.745274543762207, 1.6794205904006958, -0.9851876497268677 ], [ -0.8094082474708557, 1.7582600116729736, 0.7908328771591187 ], [ -0.918572723865509, -0.5814376473426819, 0.08055129647254944 ], [ 2.371692657470703, 0.1348133236169815, 2.437880754470825 ], [ 2.79972243309021, -1.012951374053955, 1.1354682445526123 ], [ 2.4253458976745605, 0.6693391799926758, 0.758445680141449 ], [ 1.7024648189544678, -1.8827450275421143, 3.1648383140563965 ], [ 0.19965867698192596, -2.2774972915649414, 3.8421669006347656 ] ]

[ true, true, true ]

C5H9N3O

A9B5C3D

[ "C", "H", "N", "O" ]

[ 0.2777777777777778, 0.5, 0.16666666666666666, 0.05555555555555555 ]

[ 6, 6, 6, 7, 7, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_55023__55023" ]

null

data/MD/6928/MD_1139600668321196190386928.json

null

{"Cv": 35.970001220703125, "H": -76.0865707397461, "U": -75.64966583251953, "U0": -75.23502349853516, "alpha": 73.62000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.499457836151123, "homo": -6.925297737121582, "id": "MD_1139600668321196190386928", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.5741602182388306, "mu": 3.8724000453948975, "r2": 1263.2052001953125, "zpve": 3.989434003829956, "hash": "11396006683211961903869281634211234904260300530916254296846964807211156153649900940497471964204502344136896928975423823714952676861794398565681471003795643"}

PO_1000092524496071197329110

10000925244960711973291109345789690111917774894657355530310312966493458649821284845448564779689618021145909987416710406046393688117065790856335468194262730

2025-04-17T18:48:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-82.60318

null

CO_1266756454544455565274564

12667564545444555652745640576013063127890564415555398359267956931897073637432354712471840246681260069119203213574138766401390895460436978585351671436665230

5870477525043059884104961116734239007695022269631427036328054566688700126697108917864968447022742907548413464758831832937018888120974254490364030320266261

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 2.544654607772827, -2.423064708709717, 1.8368102312088013 ], [ 1.2434314489364624, -1.9742940664291382, 1.2075214385986328 ], [ -0.015189100988209248, -1.888008713722229, 2.004887342453003 ], [ 0.6055092215538025, -0.6824804544448853, 1.4662697315216064 ], [ 1.137038230895996, 0.30408233404159546, 2.3442788124084473 ], [ 0.3002399802207947, 1.5069892406463623, 2.8704452514648438 ], [ 1.7453887462615967, 1.742240309715271, 3.3892617225646973 ], [ 1.789200782775879, 0.24329787492752075, 3.7847793102264404 ], [ 2.245999574661255, 1.3312404155731201, 1.9748196601867676 ], [ 2.560591697692871, -2.2636990547180176, 2.9163339138031006 ], [ 2.687286853790283, -3.493762731552124, 1.6540889739990234 ], [ 3.4011099338531494, -1.898391842842102, 1.3996479511260986 ], [ 1.1470613479614258, -2.2667596340179443, 0.1621502935886383 ], [ -0.9772052764892578, -2.1629669666290283, 1.5792521238327026 ], [ 0.07696352154016495, -2.0705113410949707, 3.0751395225524902 ], [ -0.07183512300252914, 2.1996445655822754, 2.110914468765259 ], [ -0.4625352621078491, 1.2832932472229004, 3.621964454650879 ], [ 2.098222255706787, 2.578542709350586, 3.9896459579467773 ], [ 1.138912558555603, -0.06350940465927124, 4.609321117401123 ], [ 2.782212972640991, -0.20572514832019806, 3.866032361984253 ], [ 3.2686643600463867, 0.9490546584129333, 1.9068264961242676 ], [ 2.0155184268951416, 2.0140833854675293, 1.152658224105835 ] ]

[ true, true, true ]

C8H13N

A13B8C

[ "C", "H", "N" ]

[ 0.36363636363636365, 0.5909090909090909, 0.045454545454545456 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_86743__86743" ]

null

data/MD/9920/MD_1208807381879591576279920.json

null

{"Cv": 33.099998474121094, "H": -90.20585632324219, "U": -89.66609191894531, "U0": -89.04376220703125, "alpha": 87.30999755859375, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.430087089538574, "homo": -5.951129913330078, "id": "MD_1208807381879591576279920", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.478957176208496, "mu": 1.1464999914169312, "r2": 1185.3187255859375, "zpve": 5.306982040405273, "hash": "1208807381879591576279920172966960801663648387867097432610661214672990853226583358469610824075537620110225221249287424187202256944509221484491419206017365"}

PO_1000060568733668951030822

10000605687336689510308228861571048363907340914132830931868785467501002372949789593394291012737042070228130683769018255051266121321317390114326842189872032

2025-04-16T16:29:31

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.014687

null

CO_6516246031863011011786082

6516246031863011011786082116738925567772393919006810327870495680280689456197257811707410359948887157465200383775382913694011122251059130551701818087570126

1334497775519043820842617251786196924231185878476879111666651103713039769037376858683996350067707327219091516970435536814764012250496924999901483851610600

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.2698497176170349, 1.1770641803741455, -0.6005974411964417 ], [ 0.07359668612480164, -0.21217310428619385, -0.594135582447052 ], [ -1.018476128578186, -0.5557535886764526, -0.006701155100017786 ], [ -1.2750777006149292, -2.0440688133239746, 0.04230085015296936 ], [ -1.4045387506484985, -2.574251890182495, 1.4528228044509888 ], [ -2.309330940246582, -2.168705463409424, 2.3390183448791504 ], [ -3.369615077972412, -1.1158337593078613, 2.1236836910247803 ], [ -3.0182924270629883, 0.13169792294502258, 1.3550937175750732 ], [ -2.011836528778076, 0.38414719700813293, 0.5078241229057312 ], [ 1.0792242288589478, 1.2602492570877075, -1.1149824857711792 ], [ -2.1979095935821533, -2.2575736045837402, -0.5157503485679626 ], [ -0.45818501710891724, -2.542435884475708, -0.48285526037216187 ], [ -0.697640061378479, -3.346379280090332, 1.7442976236343384 ], [ -2.32322359085083, -2.6416966915130615, 3.3180792331695557 ], [ -4.252607822418213, -1.5795334577560425, 1.648264765739441 ], [ -3.7426822185516357, -0.7930077314376831, 3.103688955307007 ], [ -3.69766902923584, 0.9589525461196899, 1.5553160905838013 ], [ -1.9152164459228516, 1.3923283815383911, 0.11984723806381226 ] ]

[ true, true, true ]

C7H9NO

A9B7CD

[ "C", "H", "N", "O" ]

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_22365__22365" ]

null

data/MD/9829/MD_9332737496287413930749829.json

null

{"Cv": 31.663999557495117, "H": -78.20734405517578, "U": -77.77041625976562, "U0": -77.30232238769531, "alpha": 85.58999633789062, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.333431720733643, "homo": -6.059975624084473, "id": "MD_9332737496287413930749829", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.7265440225601196, "mu": 1.164199948310852, "r2": 1232.587646484375, "zpve": 4.040890693664551, "hash": "9332737496287413930749829193541585461408409388256288980373040359195686173796379345067409600625575669082302327206959915347675167052729717689305498308450148"}

PO_1000065221744873557542618

10000652217448735575426188035438995462543600312016050129677830352920170334811351920872638538104854670759602128824291979641513047546497685816146928924219434

2025-04-16T16:25:53

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.666115

null

CO_7400732400881916117028856

7400732400881916117028856814582626666331644704615288407812381072591306059971778216199059791632917739764757830977637511134812104633048593901489762259395826

2590162567067766052973797755427789067798944409548422011242604839157456410695786270842528639207873942714120262590304204447713588785594583673046016273110888

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.02297057770192623, 1.1539065837860107, 0.46903976798057556 ], [ -0.16670416295528412, 0.07569008320569992, -0.4430719316005707 ], [ -1.356919527053833, -0.6105217933654785, -0.29298853874206543 ], [ -1.4524142742156982, -1.965433120727539, -0.9086271524429321 ], [ -0.3164973258972168, -2.563023567199707, -1.7092221975326538 ], [ -1.381428599357605, -1.8521925210952759, 0.6278821229934692 ], [ -0.12280828505754471, -2.2629408836364746, 1.376655101776123 ], [ -2.614011526107788, -2.0868141651153564, 1.3309235572814941 ], [ -3.610731363296509, -2.262462854385376, 1.893949270248413 ], [ 0.925139844417572, 1.6424463987350464, 0.2363690882921219 ], [ -0.8401583433151245, 1.8798598051071167, 0.3551965653896332 ], [ -0.006669079884886742, 0.8047047257423401, 1.5097302198410034 ], [ -2.246777296066284, 0.019438590854406357, -0.2802989184856415 ], [ -2.440950632095337, -2.2189555168151855, -1.2799029350280762 ], [ 0.6536917686462402, -2.1766839027404785, -1.3954609632492065 ], [ -0.3057774603366852, -3.653811454772949, -1.6211570501327515 ], [ -0.44111087918281555, -2.3146309852600098, -2.7680225372314453 ], [ 0.7594075202941895, -1.8268747329711914, 0.9064063429832458 ], [ -0.16444487869739532, -1.9163854122161865, 2.4129815101623535 ], [ -0.009522301144897938, -3.351004123687744, 1.3915095329284668 ] ]

[ true, true, true ]

C7H11NO

A11B7CD

[ "C", "H", "N", "O" ]

[ 0.35, 0.55, 0.05, 0.05 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_107564__107564" ]

null

data/MD/9458/MD_3205316762193412712179458.json

null

{"Cv": 36.88100051879883, "H": -84.45984649658203, "U": -83.97148132324219, "U0": -83.48344421386719, "alpha": 81.33000183105469, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.869533061981201, "homo": -6.8980865478515625, "id": "MD_3205316762193412712179458", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.968725323677063, "mu": 3.857300043106079, "r2": 1270.66845703125, "zpve": 4.587676525115967, "hash": "32053167621934127121794587443388829970185777499231649622534783549891417600963420483335554984390541750996166768251942276676670765146708621966995611390623"}

PO_1000023224883916144413609

10000232248839161444136092939291837199496209942310564802006554697374658490873603316067382069305718058588547824885063089060841143978321103915299083530506570

2025-04-16T21:30:02

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.849663

null

CO_9426302753975553653894236

9426302753975553653894236214044525545689373938289760266657188166190104221982807191731079571476574777333986391068009524078664586609977412649563105195060565

4055866950188278902431281768014849126055888341360518190909436696831174750798138946831752124546362831074916888872151716637046305881005919600308823948045491

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.0468352772295475, 1.4504868984222412, -0.15899407863616943 ], [ 0.008138531818985939, -0.0007245715241879225, 0.013742662034928799 ], [ -1.2486577033996582, -0.5206617712974548, 0.6989589333534241 ], [ -0.9726676344871521, -2.0347673892974854, 0.644971489906311 ], [ 0.5316154360771179, -2.016479969024658, 1.0924454927444458 ], [ 0.6979740858078003, -0.4964696168899536, 1.2790420055389404 ], [ -0.5768262147903442, -0.10735370963811874, 2.002110719680786 ], [ -0.8087181448936462, 0.5732725262641907, 3.0406768321990967 ], [ -2.190946578979492, 0.8679585456848145, 3.154428243637085 ], [ 1.0522857904434204, 1.737966537475586, -0.4816223382949829 ], [ -0.6521145701408386, 1.7290395498275757, -0.9535432457923889 ], [ -0.20521217584609985, 2.026744842529297, 0.7458106279373169 ], [ -2.2120683193206787, -0.13332341611385345, 0.37527230381965637 ], [ -1.6157145500183105, -2.597501277923584, 1.3255395889282227 ], [ -1.100265383720398, -2.420825242996216, -0.3681245744228363 ], [ 0.7100089192390442, -2.568596601486206, 2.0181264877319336 ], [ 1.2014892101287842, -2.3929531574249268, 0.31706318259239197 ], [ 1.6758397817611694, -0.08742590248584747, 1.5272070169448853 ], [ -2.2165262699127197, 1.3752046823501587, 3.972616672515869 ] ]

[ true, true, true ]

C6H10N2O

A10B6C2D

[ "C", "H", "N", "O" ]

[ 0.3157894736842105, 0.5263157894736842, 0.10526315789473684, 0.05263157894736842 ]

[ 6, 7, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

19

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_23050__23050" ]

null

data/MD/5872/MD_1025136565453820723065872.json

null

{"Cv": 32.167999267578125, "H": -77.43547058105469, "U": -76.97282409667969, "U0": -76.4643783569336, "alpha": 79.75, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.609645843505859, "homo": -6.051812171936035, "id": "MD_1025136565453820723065872", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.5578334331512451, "mu": 0.19449999928474426, "r2": 1097.666259765625, "zpve": 4.353631496429443, "hash": "10251365654538207230658726676479452487156057307716174119842487005165959150360319822523983106675144045560331035033806739988139542330146732361395390607923637"}

PO_1000017515678537157611403

10000175156785371576114035360679905299580411899479952669007450659031909473225065267184275728658585057109554459528795218591691013492135737984583632505969569

2025-04-16T15:44:34

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.681236

null

CO_9808123784827899880762510

9808123784827899880762510088612345437933005262603427650236441950765233789790399400411557108143348050681626303618935064612749566542187626692612782124653957

12192415681703233781138243495034526993088157441240651842288759188306268483044291490109477427112411262530167711315360035400940628334996386597853524499821960

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.12770476937294006, 1.536080002784729, 0.06687258183956146 ], [ -0.0024875549133867025, 0.03467520326375961, -0.019847143441438675 ], [ -0.07596546411514282, -0.5748617053031921, -1.2202204465866089 ], [ 0.01796109601855278, -1.994322657585144, -1.5376452207565308 ], [ -0.25605687499046326, -3.040727376937866, -0.7461304664611816 ], [ -0.8049140572547913, -2.9720451831817627, 0.6544496417045593 ], [ -0.0800350233912468, -2.0552241802215576, 1.635352373123169 ], [ 1.3561571836471558, -1.659210205078125, 1.4836894273757935 ], [ 0.25549545884132385, -0.6165116429328918, 1.292932391166687 ], [ 0.77399742603302, 1.9830068349838257, 0.5054762363433838 ], [ -0.2921077013015747, 1.9894973039627075, -0.9135283827781677 ], [ -0.9627107977867126, 1.8227505683898926, 0.7199358940124512 ], [ -0.18418700993061066, 0.07453902065753937, -2.087056875228882 ], [ 0.3321172893047333, -2.21024489402771, -2.557849884033203 ], [ -0.11384111642837524, -4.037473201751709, -1.155344009399414 ], [ -1.857365608215332, -2.6509029865264893, 0.614625871181488 ], [ -0.8183487057685852, -3.983114242553711, 1.077943205833435 ], [ -0.41967231035232544, -2.193819522857666, 2.6600329875946045 ], [ 1.980385184288025, -1.5830157995224, 2.3672428131103516 ], [ 1.8742696046829224, -1.980591058731079, 0.5880491733551025 ], [ 0.14809167385101318, 0.07163285464048386, 2.1266403198242188 ] ]

[ true, true, true ]

C9H12

C3H4

A4B3

[ "C", "H" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

2

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_73348__73348" ]

null

data/MD/1448/MD_9846384833655309538401448.json

null

{"Cv": 32.80400085449219, "H": -91.9334487915039, "U": -91.41940307617188, "U0": -90.83429718017578, "alpha": 92.55000305175781, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 4.990568161010742, "homo": -5.398738861083984, "id": "MD_9846384833655309538401448", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.40817078948020935, "mu": 0.697700023651123, "r2": 1148.884521484375, "zpve": 5.022922515869141, "hash": "9846384833655309538401448595149274013556422110346706667834922437487732598188144866030879628550389345055004685417697352457270344366007378095501859727319904"}

PO_1000099444571670262401847

10000994445716702624018473836699057960206475637205313558222078728641692813131968131427242320901668094237040675700341212475250491994721399270949623778617899

2025-04-16T20:40:01

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-54.007854

null

CO_5197236864866631614679254

5197236864866631614679254027448559079755957165721581360740359116421200363661677629781630643820659855678678447024814024753632444892718050218546073774664520

3456992898053134448433642052544010459206857958634882191581041547407247291564794442396486234820841855272955402307818547611558130521031918541465637337010868

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.0012752765323966742, 1.3408174514770508, -0.3989034593105316 ], [ -0.01785677671432495, 0.06557820737361908, 0.2032400518655777 ], [ -1.3963346481323242, -0.528017520904541, 0.18662090599536896 ], [ -1.9702215194702148, -1.0857609510421753, 1.2228325605392456 ], [ -3.211559772491455, -1.4924366474151611, 0.7396568655967712 ], [ -3.252984046936035, -1.1226882934570312, -0.5430812239646912 ], [ -4.458189964294434, -1.4009075164794922, -1.3656076192855835 ], [ -5.4369683265686035, -1.9611279964447021, -0.9498744010925293 ], [ -2.170138120651245, -0.5265108346939087, -0.9508381485939026 ], [ -0.38222596049308777, 1.2510933876037598, -1.2791070938110352 ], [ 0.6709792613983154, -0.6350887417793274, -0.294914186000824 ], [ 0.31462568044662476, 0.1811741590499878, 1.2370903491973877 ], [ -4.352375030517578, -1.0344949960708618, -2.4042296409606934 ] ]

[ true, true, true ]

C4H4N2O3

A4B4C3D2

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.3076923076923077, 0.15384615384615385, 0.23076923076923078 ]

[ 8, 6, 6, 7, 8, 6, 6, 8, 7, 1, 1, 1, 1 ]

13

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_128950__128950" ]

null

data/MD/2511/MD_2649475722085478598512511.json

null

{"Cv": 27.413000106811523, "H": -58.46635818481445, "U": -58.158023834228516, "U0": -57.87497329711914, "alpha": 63.150001525878906, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.123903751373291, "homo": -8.019195556640625, "id": "MD_2649475722085478598512511", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -2.8925702571868896, "mu": 2.5160999298095703, "r2": 1313.1492919921875, "zpve": 2.40812611579895, "hash": "2649475722085478598512511241868541168677823105261612439950847412481305484482443772254020749051151024297250277471041961743916388564968710179600301277363133"}

PO_1000065862339700246821947

10000658623397002468219475387235705055964083004821492460550170703389126870772905848873164907018249472943072889775811601908633137394430833945812764415520209

2025-04-16T19:56:48

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.308708

null

CO_2736922688965413887425352

2736922688965413887425352235477330726274828965779909889430316730091247626060385687016476385638941184766675904142674141329325851892205332387747483690293522

12943300778877256568183122018180188711762585558527529427134137783189567689935078465890564574177525935498914581250220701869842624101291988863718742284216614

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.08244279026985168, 1.5070433616638184, 0.03982881084084511 ], [ -0.13709355890750885, 0.017469599843025208, -0.24687418341636658 ], [ -1.332563877105713, -0.5011821985244751, 0.3301011621952057 ], [ -1.489568829536438, -1.8671860694885254, 0.1446709781885147 ], [ -2.758260726928711, -2.4990410804748535, 0.7155797481536865 ], [ -3.8847403526306152, -1.9617867469787598, -0.051526300609111786 ], [ -3.11379075050354, -3.1330058574676514, -0.6047014594078064 ], [ -1.908491611480713, -2.48380184173584, -1.2474908828735352 ], [ -1.3919103145599365, -2.5274393558502197, -2.324883222579956 ], [ 0.8291138410568237, 1.9406168460845947, -0.3820493817329407 ], [ -0.9452369809150696, 2.0134432315826416, -0.40145713090896606 ], [ -0.08998945355415344, 1.6919655799865723, 1.1178109645843506 ], [ -0.1258479803800583, -0.1769133061170578, -1.327622652053833 ], [ 0.7364462018013, -0.49689045548439026, 0.18829604983329773 ], [ -0.5981358289718628, -2.4332449436187744, 0.4746741056442261 ], [ -2.8843114376068115, -2.9202797412872314, 1.7042040824890137 ], [ -4.740782737731934, -2.355534553527832, 0.34054848551750183 ], [ -3.6045939922332764, -4.072139739990234, -0.8232265114784241 ] ]

[ true, true, true ]

C6H9NO2

A9B6C2D

[ "C", "H", "N", "O" ]

[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]

[ 6, 6, 8, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_118061__118061" ]

null

data/MD/2866/MD_1098612329095997768052866.json

null

{"Cv": 32.05500030517578, "H": -75.46302032470703, "U": -75.02609252929688, "U0": -74.57489776611328, "alpha": 73.81999969482422, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.379691123962402, "homo": -6.059975624084473, "id": "MD_1098612329095997768052866", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.6802846789360046, "mu": 3.0743000507354736, "r2": 1322.1563720703125, "zpve": 3.971392869949341, "hash": "10986123290959977680528664713332146262750944345133442464563470739646206702546210439391245243955423606833551990096631569732352138724477671087693291246467103"}

PO_1000286549234381113668833

10002865492343811136688331099039669737076009918368968151261452538202437289485487098500354760979697614039162180161058122903155526558819608408849533013071156

2025-04-16T16:09:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.31234

null

CO_3352726484177444592370096

3352726484177444592370096056032839464720777420252039825579469900017894395085942211989225001029921509949725558373306101356780137830593455413633370364274117

1650058490345461735662531956722600754421201245004565509303010201047153046119144647435526670879444944347576376764489015371804069250720982298273795824132608

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.15196125209331512, 1.376299262046814, 0.03454320505261421 ], [ -0.07048182934522629, -0.053203221410512924, -0.06612756103277206 ], [ 0.7080571055412292, -0.5199353098869324, -1.058443307876587 ], [ 1.2995903491973877, 0.19158364832401276, -1.8337805271148682 ], [ 0.7669914960861206, -2.046083927154541, -1.0648466348648071 ], [ 1.509302020072937, -2.5494213104248047, 0.1835511326789856 ], [ -0.6591453552246094, -2.6406826972961426, -1.1456544399261475 ], [ 1.5014060735702515, -2.4584455490112305, -2.344804286956787 ], [ 2.4105827808380127, -3.2438910007476807, -2.3780927658081055 ], [ 0.8381105661392212, 1.8056371212005615, 0.20546430349349976 ], [ -0.5668636560440063, 1.8024650812149048, -0.8819923996925354 ], [ -0.8080279231071472, 1.575764775276184, 0.8814908862113953 ], [ 0.959661066532135, -2.2804293632507324, 1.088130235671997 ], [ 1.6152324676513672, -3.63539981842041, 0.13541249930858612 ], [ 2.514476776123047, -2.123443841934204, 0.24100665748119354 ], [ -1.1750404834747314, -2.3264663219451904, -2.0590872764587402 ], [ -0.6077696084976196, -3.7334606647491455, -1.1408755779266357 ], [ -1.2529710531234741, -2.312852621078491, -0.29024118185043335 ], [ 1.093273401260376, -2.0017266273498535, -3.27066707611084 ] ]

[ true, true, true ]

C6H10O3

A10B6C3

[ "C", "H", "O" ]

[ 0.3157894736842105, 0.5263157894736842, 0.15789473684210525 ]

[ 6, 8, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

19

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_96285__96285" ]

null

data/MD/0348/MD_6262895841360100736140348.json

null

{"Cv": 36.922000885009766, "H": -80.70568084716797, "U": -80.24302673339844, "U0": -79.80479431152344, "alpha": 72.56999969482422, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.288551330566406, "homo": -6.862711429595947, "id": "MD_6262895841360100736140348", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.5741602182388306, "mu": 3.7709999084472656, "r2": 1283.0721435546875, "zpve": 4.215261459350586, "hash": "6262895841360100736140348007325698006199849302808451357718078887307124084673679417949964181939824157757918110178444920081262340639272780424794966848577861"}

PO_1000285997093419689802527

10002859970934196898025275126743878170141314585113837755178870553231290499353797853849562520534320266612341075642702167504500411976990320535311304307991903

2025-04-16T21:30:02

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.486801

null

CO_1530983101581179738588629

1530983101581179738588629587181384404249503017404382884865261415103575122847700640678723414369726455284243222529088379510334377584527264857990528784514909

13188296459074328874528384355000996703832051997639669953635424654872303875615908679218738130232189171021414393295513982306213670923407588209208401551649696

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.15483154356479645, 1.5221354961395264, 0.025752894580364227 ], [ 0.1624307781457901, 0.11960440129041672, 0.18692006170749664 ], [ -1.2397016286849976, -0.475996732711792, 0.042096689343452454 ], [ -2.2164361476898193, 0.0823633149266243, 1.095065712928772 ], [ -3.5489723682403564, -0.4979541003704071, 1.0098762512207031 ], [ -4.639554023742676, -0.9969017505645752, 0.9282764792442322 ], [ -1.6717231273651123, -0.10968530178070068, -1.272484540939331 ], [ -2.393401622772217, -0.9954100251197815, -1.9940382242202759 ], [ -2.77750825881958, -0.6849047541618347, -3.1538753509521484 ], [ -0.21478420495986938, 1.6954981088638306, -0.8486455082893372 ], [ 0.8256430625915527, -0.3702152371406555, -0.5416142344474792 ], [ 0.5513132810592651, -0.08485709130764008, 1.1897917985916138 ], [ -1.1846586465835571, -1.5693213939666748, 0.12687954306602478 ], [ -1.792311668395996, -0.10612650960683823, 2.089442014694214 ], [ -2.257070302963257, 1.1695454120635986, 0.9728184938430786 ], [ -5.612126350402832, -1.4184197187423706, 0.8642512559890747 ], [ -2.5711677074432373, -1.9416521787643433, -1.4695181846618652 ], [ -3.297081708908081, -1.4571011066436768, -3.565537214279175 ] ]

[ true, true, true ]

C6H9NO2

A9B6C2D

[ "C", "H", "N", "O" ]

[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]

[ 8, 6, 6, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_100818__100818" ]

null

data/MD/9521/MD_1041142011045088144209521.json

null

{"Cv": 35.71099853515625, "H": -75.56993865966797, "U": -75.13300323486328, "U0": -74.71454620361328, "alpha": 76.08999633789062, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.564765453338623, "homo": -7.004210948944092, "id": "MD_1041142011045088144209521", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.560554563999176, "mu": 3.1568000316619873, "r2": 1374.2239990234375, "zpve": 3.9399638175964355, "hash": "10411420110450881442095213877880506154032894722478465291191067691465115621563303466682296859692452804572223283960613643862540999580560511433292868577832831"}

PO_1000281935949317619051007

10002819359493176190510074410499423567286560104895896418693096992772100494846421061086227553261941289270607270162377487929509116000681635346453541306037922

2025-04-16T17:41:23

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-81.171677

null

CO_9899363439996556765133075

9899363439996556765133075436540706503732918346170110896611040645272663957265293246816863000091126858677850934289723693645706886848586415874622015192182672

6523683202054153876291090285960516164555962433892547441626347439719035475576109519943490695083792051299569998080580251413158218892176684645403326209645192

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.30051755905151367, 1.4777828454971313, -0.46485477685928345 ], [ 0.6196427345275879, 0.024364663287997246, -0.18770352005958557 ], [ 2.004523992538452, -0.3053751289844513, -0.45540302991867065 ], [ 2.075443983078003, -1.1206365823745728, 0.7296156883239746 ], [ 0.7392011880874634, -0.5480601191520691, 1.2618157863616943 ], [ 0.9377664923667908, 0.5110368132591248, 2.3470304012298584 ], [ -0.2501607835292816, -1.5939314365386963, 1.5145150423049927 ], [ -0.2981981933116913, -2.275655508041382, 2.8024637699127197 ], [ -1.3989319801330566, -1.363647222518921, 2.3829197883605957 ], [ 0.9351441264152527, 2.1545703411102295, 0.11265088617801666 ], [ 0.46068984270095825, 1.6900664567947388, -1.5268770456314087 ], [ -0.7486342787742615, 1.692530870437622, -0.2342449426651001 ], [ -0.04610754922032356, -0.6263910531997681, -0.7715712189674377 ], [ 2.015962600708008, -2.1922006607055664, 0.5008819699287415 ], [ 2.9778099060058594, -0.9152532815933228, 1.31718909740448 ], [ 1.760180115699768, 1.1759769916534424, 2.0706377029418945 ], [ 0.04738924279808998, 1.1307133436203003, 2.489779233932495 ], [ 1.1991711854934692, 0.057887207716703415, 3.3088886737823486 ], [ -0.4208284318447113, -3.3541948795318604, 2.752246618270874 ], [ 0.34447747468948364, -1.9328097105026245, 3.6105892658233643 ], [ -1.4829392433166504, -0.4197862148284912, 2.915607213973999 ], [ -2.342407464981079, -1.7632850408554077, 2.0211853981018066 ] ]

[ true, true, true ]

C7H13NO

A13B7CD

[ "C", "H", "N", "O" ]

[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]

[ 6, 6, 8, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_92369__92369" ]

null

data/MD/4196/MD_6600707413127607402034196.json

null

{"Cv": 35.946998596191406, "H": -88.70174407958984, "U": -88.16194915771484, "U0": -87.5742416381836, "alpha": 82.2699966430664, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.435529708862305, "homo": -6.3103203773498535, "id": "MD_6600707413127607402034196", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.1279304027557373, "mu": 2.4314000606536865, "r2": 1231.1002197265625, "zpve": 5.240994453430176, "hash": "6600707413127607402034196044843356720134055847800160586805046451813454317652059560551680713325848410496304713394333767669365985185650130577785812823502486"}

PO_1000206590693136251406651

10002065906931362514066513875617240953267548491500203142875090018909594775904738235881146193771242434462387420106805229346251777968005686177687732120334087

2025-04-16T18:05:23

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-83.852318

null

CO_1293176361437305165627823

12931763614373051656278234499637459897019260047897711853721598070428154160972010635803991335271378680914723075629879017563794214957169693954521311209458466

9992612542916284711360647579446719308654835788601295891955992457175453350249114119008643099080970741872655765543070149796391517228398422490701019860504821

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.3331991136074066, 1.7035492658615112, -0.09163636714220047 ], [ 0.1175161600112915, 0.18802650272846222, 0.00413988484069705 ], [ 0.7758867740631104, -0.5577107071876526, -1.1715749502182007 ], [ 2.151231527328491, -0.7570226788520813, -0.7140226364135742 ], [ 2.2721283435821533, -0.6625020503997803, 0.7412009239196777 ], [ 0.8170535564422607, -0.48481014370918274, 1.217902421951294 ], [ 0.6865745782852173, 0.22142361104488373, 2.5652871131896973 ], [ 3.2275426387786865, -0.9345899224281311, -1.5143998861312866 ], [ 4.368663311004639, -1.07136869430542, -1.1175233125686646 ], [ 1.3970322608947754, 1.9599884748458862, -0.1348460614681244 ], [ -0.1383499801158905, 2.0996265411376953, -0.9967113137245178 ], [ -0.10361196845769882, 2.2276065349578857, 0.7629517912864685 ], [ -0.9581263661384583, -0.015627406537532806, 0.026332121342420578 ], [ 0.2734408974647522, -1.5193125009536743, -1.3493311405181885 ], [ 0.7542644143104553, 0.010037672705948353, -2.106801986694336 ], [ 2.751093626022339, -1.5558862686157227, 1.1534823179244995 ], [ 2.9040720462799072, 0.19281697273254395, 1.0121588706970215 ], [ 0.37724101543426514, -1.486274242401123, 1.3150453567504883 ], [ 1.1497526168823242, 1.2127047777175903, 2.5499589443206787 ], [ -0.36408931016921997, 0.3431437313556671, 2.8486673831939697 ], [ 1.1761555671691895, -0.35809966921806335, 3.3547797203063965 ], [ 2.9550511837005615, -0.9397453665733337, -2.589773654937744 ] ]

[ true, true, true ]

C7H13NO

A13B7CD

[ "C", "H", "N", "O" ]

[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_85130__85130" ]

null

data/MD/6588/MD_8147706469684467650916588.json

null

{"Cv": 35.20199966430664, "H": -91.39749145507812, "U": -90.85772705078125, "U0": -90.2674331665039, "alpha": 83.48999786376953, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.238228797912598, "homo": -6.386512279510498, "id": "MD_8147706469684467650916588", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.854437530040741, "mu": 4.310699939727783, "r2": 1333.1358642578125, "zpve": 5.306138515472412, "hash": "8147706469684467650916588444055655783065097174111390467034305127107653363295271400328172641119207795309816994519152972888567982928186401737233917390574504"}

PO_1000207456252710956118698

10002074562527109561186986306518195802919882412228952699230279337456460334551938573401872106039888979351005810910978118966938927561733711431765071480153350

2025-04-16T20:26:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.899368

null

CO_1285895820918856086342323

12858958209188560863423233281611678585527522004862895302775209073099463386073575830354647673682520275579940377646152151741582042991272626012156587666871349

2294863344625067503474054849284862880211556795063825549534877346806126252071972206210277284952017618778320655365799190528410796539599825738507935294147728

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.020517069846391678, 1.4911859035491943, 0.043709419667720795 ], [ -0.010489529930055141, 0.0014772784197703004, -0.013530694879591465 ], [ -0.03287871927022934, -0.7347113490104675, -1.1083025932312012 ], [ -0.010944397188723087, -2.0569941997528076, -0.7014850974082947 ], [ 0.024287143722176552, -2.127094268798828, 0.6627489328384399 ], [ 0.062329504638910294, -3.010199546813965, 1.879825234413147 ], [ 0.08218967169523239, -1.9805063009262085, 3.001765012741089 ], [ 0.05920463055372238, -0.7424382567405701, 2.494678258895874 ], [ 0.024253373965620995, -0.8073920607566833, 1.0905565023422241 ], [ 0.8770556449890137, 1.890473484992981, 0.530907154083252 ], [ -0.05669029429554939, 1.8740804195404053, -0.9769600629806519 ], [ -0.8906742334365845, 1.876290202140808, 0.5885432958602905 ], [ -0.022629594430327415, -2.8606386184692383, -1.4214122295379639 ], [ -0.8090137839317322, -3.673750162124634, 1.9552116394042969 ], [ 0.9472119808197021, -3.659234046936035, 1.9108268022537231 ], [ 0.11086805164813995, -2.228383779525757, 4.0526814460754395 ], [ 0.06411204487085342, 0.2137988954782486, 2.9961729049682617 ] ]

[ true, true, true ]

C7H8N2

A8B7C2

[ "C", "H", "N" ]

[ 0.4117647058823529, 0.47058823529411764, 0.11764705882352941 ]

[ 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

17

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_27990__27990" ]

null

data/MD/2093/MD_1254639310275184431532093.json

null

{"Cv": 28.347000122070312, "H": -77.80785369873047, "U": -77.39663696289062, "U0": -76.94158172607422, "alpha": 82.06999969482422, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.311662673950195, "homo": -5.624593257904053, "id": "MD_1254639310275184431532093", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.3129309415817261, "mu": 3.475100040435791, "r2": 1055.98486328125, "zpve": 3.7704367637634277, "hash": "12546393102751844315320939907996727369762858427187353190975585775604711606636107402615554867805454869711613618060932667924985993179532722417149801205184005"}

PO_1000231930853854963507582

10002319308538549635075829040287167912465209869439291467459349792930259624192216712946943733421445212020386546251428494508889954196944597086725586692825350

2025-04-16T15:18:43

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.258484

null

CO_5168732015008656479290559

516873201500865647929055995611927494454096464175510317411676737656237621992470365848725030324143833095924068333509018488158302581694134220617204420862703

1086751321182441624261629859725267619150102499812927010692528507737108767503618318167204701271678793543341461065088215929279418206785078834972664549789865

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.038393955677747726, 1.6326360702514648, 0.0016296911053359509 ], [ 0.0764213502407074, 0.10381041467189789, 0.05119364336133003 ], [ 0.6144912242889404, -0.5281964540481567, -1.2298976182937622 ], [ 0.7581724524497986, -2.100309371948242, -1.1453293561935425 ], [ 0.6253131628036499, -2.4720046520233154, -2.629495859146118 ], [ -0.4811984896659851, -3.26364803314209, -3.3898630142211914 ], [ -1.006363868713379, -1.994533658027649, -3.960057258605957 ], [ -0.2233998328447342, -1.3262850046157837, -3.058039903640747 ], [ -0.33077916502952576, -0.27507030963897705, -2.3728487491607666 ], [ 1.0438214540481567, 2.0488526821136475, -0.12892964482307434 ], [ -0.5763182044029236, 1.9711966514587402, -0.8363325595855713 ], [ -0.3763420283794403, 2.047748565673828, 0.9253740310668945 ], [ 0.700947105884552, -0.2320062816143036, 0.8899201154708862 ], [ -0.9321790337562561, -0.28922680020332336, 0.2309167981147766 ], [ 1.5930198431015015, -0.0805644616484642, -1.4612888097763062 ], [ 1.6919580698013306, -2.42075514793396, -0.677008330821991 ], [ -0.07718300819396973, -2.4993534088134766, -0.5582099556922913 ], [ 1.5870331525802612, -2.5458755493164062, -3.1433231830596924 ], [ -0.15379424393177032, -3.936817169189453, -4.183231353759766 ], [ -1.2485681772232056, -3.7266652584075928, -2.76420521736145 ] ]

[ true, true, true ]

C7H11NO

A11B7CD

[ "C", "H", "N", "O" ]

[ 0.35, 0.55, 0.05, 0.05 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_112749__112749" ]

null

data/MD/3453/MD_3952749154901287314813453.json

null

{"Cv": 31.631999969482422, "H": -84.1722183227539, "U": -83.68385314941406, "U0": -83.13710021972656, "alpha": 80.87000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.249113082885742, "homo": -6.726654529571533, "id": "MD_3952749154901287314813453", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.5251797437667847, "mu": 3.455399990081787, "r2": 1341.696044921875, "zpve": 4.682888984680176, "hash": "395274915490128731481345301695466702085130010739419306843850326574000450835216627072520081996188886553424332004784444233876718284462957406867470134468233"}

PO_1000239325650959952655579

10002393256509599526555791814727689940823492151526218463757607194624568888329965585830552104126144865551712342162388070001589195145781219367018811952051760

2025-04-16T15:43:59

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.583321

null

CO_3628284584922596725501380

3628284584922596725501380049819002926320959780751708199943392202462702168873553286009834921721675135693103318210090141034958407246565390705316684093647264

9962048296909029780524477719573233716906766292021003631015226565996552994443470514214736666546704847759792673615212609371301344492477025029228974839814289

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.04208881035447121, 1.5171616077423096, 0.04323067516088486 ], [ 0.0027518703136593103, -0.0033906674943864346, 0.006989279296249151 ], [ 1.327268362045288, -0.7165696620941162, -0.21747611463069916 ], [ 0.6990451812744141, -0.7403720617294312, 1.1594514846801758 ], [ 1.2089396715164185, 0.0906715989112854, 2.151968479156494 ], [ 0.14804719388484955, -1.988524079322815, 1.6468528509140015 ], [ -0.24501894414424896, -2.988906145095825, 2.0721755027770996 ], [ -1.1714727878570557, -0.6230352520942688, -0.5601195096969604 ], [ -2.1169958114624023, -1.0885838270187378, -1.0351868867874146 ], [ 0.8490068912506104, 1.911366581916809, 0.5312134623527527 ], [ -0.09815558791160583, 1.9094141721725464, -0.9757524728775024 ], [ -0.919827401638031, 1.8625096082687378, 0.5950326323509216 ], [ 1.328852891921997, -1.6303988695144653, -0.7987159490585327 ], [ 2.199979782104492, -0.0820583924651146, -0.3233475983142853 ], [ 1.983157753944397, -0.33525919914245605, 2.5391592979431152 ] ]

[ true, true, true ]

C6H6N2O

A6B6C2D

[ "C", "H", "N", "O" ]

[ 0.4, 0.4, 0.13333333333333333, 0.06666666666666667 ]

[ 6, 6, 6, 6, 8, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1 ]

15

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_63230__63230" ]

null

data/MD/6392/MD_2958412721480227146456392.json

null

{"Cv": 33.099998474121094, "H": -68.69500732421875, "U": -68.33522033691406, "U0": -68.00672149658203, "alpha": 71.23999786376953, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.964772701263428, "homo": -8.193347930908203, "id": "MD_2958412721480227146456392", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.22857564687728882, "mu": 6.253300189971924, "r2": 1087.124755859375, "zpve": 3.0036473274230957, "hash": "295841272148022714645639289793946619636054004474740793303279554341279860698223111642164058471112789983522329408084818851303854745832240446069144498055121"}

PO_1000279924656023464246746

10002799246560234642467469625893763319998952288182088532851177050375313210569310245579442683920477750930271908148683990003163874847432963118509589612244693

2025-04-16T15:43:17

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.670109

null

CO_2034043066223450664429030

2034043066223450664429030715199079949284784333005498554959105678255341315329266538544868137002947526195664776898139974487126635411858705740504712202571230

9242219585020095974984514364398235929845228836308519695248595834285872088576070531965980780935852466207474122578185337346108266491249796488753689708206545

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.6027210354804993, 1.421463966369629, -0.1457204967737198 ], [ 0.02796323224902153, 0.03967731446027756, 0.0943680927157402 ], [ 0.5940017104148865, -0.9702436923980713, -0.7896575331687927 ], [ 1.250426173210144, -1.6590688228607178, 0.29573777318000793 ], [ 2.70011568069458, -1.524737000465393, 0.2806326448917389 ], [ 3.891789197921753, -1.3611477613449097, 0.32747653126716614 ], [ 0.5361006259918213, -0.7382640242576599, 1.3426669836044312 ], [ 1.3023964166641235, -0.08974851667881012, 2.3073904514312744 ], [ 1.6922075748443604, 1.423170566558838, -0.052902951836586 ], [ 0.3470330536365509, 1.7615997791290283, -1.1535159349441528 ], [ 0.19164711236953735, 2.133277416229248, 0.577066957950592 ], [ -1.0641096830368042, 0.05506621301174164, -0.0070334989577531815 ], [ 0.9662042260169983, -2.717254400253296, 0.3281017243862152 ], [ 4.94861364364624, -1.2504066228866577, 0.3375617265701294 ], [ -0.26688069105148315, -1.2597564458847046, 1.8677904605865479 ], [ 2.1888163089752197, 0.04760760813951492, 1.9480289220809937 ] ]

[ true, true, true ]

C6H8O2

C3H4O

A4B3C

[ "C", "H", "O" ]

[ 0.375, 0.5, 0.125 ]

[ 6, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

16

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_11909__11909" ]

null

data/MD/4393/MD_4028791444223359830234393.json

null

{"Cv": 30.570999145507812, "H": -68.06092834472656, "U": -67.67539978027344, "U0": -67.28502655029297, "alpha": 65.97000122070312, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.447756290435791, "homo": -7.094008445739746, "id": "MD_4028791444223359830234393", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.35102689266204834, "mu": 0.6886000037193298, "r2": 889.91162109375, "zpve": 3.490377187728882, "hash": "4028791444223359830234393785181318798089652542994896762710412673678737455618578098979518398408032154652903973737509133770090971086569291914073942396130733"}

PO_1000284411294339122261623

10002844112943391222616234525628555758824469141251336458377874965944449897752101707342762127235162899188742233401202102062993441532533480014551344432131061

2025-04-16T21:56:50

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.973206

null

CO_1337412039674868802986851

13374120396748688029868511608760661964682941123386776714687893132572514873038330609242676186472657454274396490552086532664447165464744083875464761431585618

1993875587697422711268622700195716074618903300034444230301427989029352042790580990813630398244949533841143067811601477777411124785965617433495178967120954

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.023578159511089325, 1.478880763053894, -0.06630358844995499 ], [ 0.04609513282775879, -0.015364401042461395, -0.06333248317241669 ], [ 0.6855854392051697, -0.8715007305145264, -1.1152604818344116 ], [ 0.11274369806051254, -1.8803424835205078, -0.17458763718605042 ], [ 0.45936256647109985, -1.0145061016082764, 1.0641342401504517 ], [ -0.8647576570510864, -1.0931950807571411, 1.6625806093215942 ], [ -1.1502933502197266, -1.0266224145889282, 0.23020294308662415 ], [ -2.486577033996582, -1.0419201850891113, -0.26459240913391113 ], [ -3.595947027206421, -1.0395407676696777, -0.7304756045341492 ], [ 1.0403732061386108, 1.8782680034637451, -0.13043497502803802 ], [ -0.5514488220214844, 1.8626525402069092, -0.915525496006012 ], [ -0.4416778087615967, 1.8420330286026, 0.8552076816558838 ], [ 0.13846078515052795, -0.8412573933601379, -1.9795106649398804 ], [ 0.18610963225364685, -2.9589316844940186, -0.31085073947906494 ], [ 1.333939790725708, -1.0260885953903198, 1.7105772495269775 ], [ -4.579867362976074, -1.0416470766067505, -1.1310311555862427 ] ]

[ true, true, true ]

C7H7NO

A7B7CD

[ "C", "H", "N", "O" ]

[ 0.4375, 0.4375, 0.0625, 0.0625 ]

[ 6, 6, 7, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

16

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_69844__69844" ]

null

data/MD/1976/MD_1252612391276746873491976.json

null

{"Cv": 30.67300033569336, "H": -69.5037841796875, "U": -69.11827850341797, "U0": -68.71552276611328, "alpha": 76.2699966430664, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.612366676330566, "homo": -6.511684894561768, "id": "MD_1252612391276746873491976", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.09796098619699478, "mu": 1.5618000030517578, "r2": 992.62109375, "zpve": 3.32645583152771, "hash": "12526123912767468734919763031535856568749032002736106411453937318788143947973538105161527813381660309500558391996402005125272924480896417863813557024059780"}

PO_1000245279094584728124003

10002452790945847281240039605631295407666680339378454037625410177791590167718679458518059278380062550357274329635471216362459600301312595357437237852573768

2025-04-16T19:01:50

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-64.8526

null

CO_1018106608654325696157029

10181066086543256961570295250973672572724802409067864578187511697503129842707071246211025276037298925293547696085687632648606534307145335620179552319858469

2490877061335484530221276665644386253687902164785531662654483380591854334723322652129548537121702817966029894469853824486465687154245331618033086991314532

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.13441653549671173, 0.9655011892318726, -0.857103705406189 ], [ -0.07921399176120758, 0.22503115236759186, 0.3375202417373657 ], [ -1.421939730644226, -0.3413069546222687, 0.32803893089294434 ], [ -2.5275158882141113, -0.8150940537452698, 0.3399561643600464 ], [ -3.8607699871063232, -1.3966578245162964, 0.32833123207092285 ], [ -3.8443572521209717, -2.8958921432495117, -0.06898490339517593 ], [ -3.0634098052978516, -3.69392728805542, 0.7902354598045349 ], [ -5.231686592102051, -3.4014151096343994, -0.1589413434267044 ], [ -6.3202996253967285, -3.7874128818511963, -0.19243761897087097 ], [ 1.0300629138946533, 1.316684365272522, -0.8210405707359314 ], [ 0.6511926054954529, -0.5942785143852234, 0.4377850592136383 ], [ 0.03378361463546753, 0.8624529838562012, 1.2297637462615967 ], [ -4.335696220397949, -1.3015086650848389, 1.3139293193817139 ], [ -4.50700569152832, -0.856515109539032, -0.37454164028167725 ], [ -3.381476879119873, -2.9902822971343994, -1.0562347173690796 ], [ -3.4471662044525146, -3.6603875160217285, 1.6744816303253174 ] ]

[ true, true, true ]

C6H7NO2

A7B6C2D

[ "C", "H", "N", "O" ]

[ 0.375, 0.4375, 0.0625, 0.125 ]

[ 8, 6, 6, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]

16

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_96017__96017" ]

null

data/MD/4602/MD_2109057400041303587544602.json

null

{"Cv": 34.94599914550781, "H": -70.17416381835938, "U": -69.78865814208984, "U0": -69.45597076416016, "alpha": 75.70999908447266, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.213738441467285, "homo": -7.074960231781006, "id": "MD_2109057400041303587544602", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.13877807557582855, "mu": 4.321199893951416, "r2": 2010.0843505859375, "zpve": 3.3030812740325928, "hash": "210905740004130358754460240546107541022840190115474273948610295057785352943671761542770006637375330424633535521302764068567989982619845197108601873507594"}

PO_1000115044058912980505534

10001150440589129805055346982366626211577215421144977112329811495498137502391558187998403913559298316868973654134394442204058157684509765801113311576794063

2025-04-16T15:44:09

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-56.164272

null

CO_1277275435010879263192229

12772754350108792631922296758052601733063571201927231982195484640000458026930216458968408515484775968236678069386619936863055166134833261231219905489026640

10079612832004092445480928374676296737395695806842386501818755502297027685437977067707692771515934890820253103142020801771664088888556144996103432742236540

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.052663590759038925, -0.0947858914732933, -0.0012332592159509659 ], [ 0.024502022191882133, 1.1135101318359375, 0.008688084781169891 ], [ 1.1929402351379395, 1.9820090532302856, 0.0021337366197258234 ], [ 1.3302333354949951, 3.34428071975708, 0.012103728018701077 ], [ 2.658972978591919, 3.6766300201416016, -0.0010615995852276683 ], [ 3.277895212173462, 2.520534038543701, -0.018100515007972717 ], [ 2.450546979904175, 1.4489556550979614, -0.01751299574971199 ], [ 4.6669182777404785, 2.286208152770996, -0.036866411566734314 ], [ 5.852322578430176, 2.0866312980651855, -0.05288362130522728 ], [ -0.927847683429718, 1.6852730512619019, 0.025726739317178726 ], [ 0.5550171732902527, 4.0952839851379395, 0.027758415788412094 ], [ 6.900746822357178, 1.9130667448043823, -0.06701995432376862 ] ]

[ true, true, true ]

C6H3NO2

A6B3C2D

[ "C", "H", "N", "O" ]

[ 0.5, 0.25, 0.08333333333333333, 0.16666666666666666 ]

[ 8, 6, 6, 6, 7, 6, 8, 6, 6, 1, 1, 1 ]

12

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_24759__24759" ]

null

data/MD/3640/MD_9247186543907620916743640.json

null

{"Cv": 26.66699981689453, "H": -60.29281234741211, "U": -60.010196685791016, "U0": -59.75032424926758, "alpha": 78.66999816894531, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 4.723896503448486, "homo": -7.074960231781006, "id": "MD_9247186543907620916743640", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -2.3510637283325195, "mu": 1.9402999877929688, "r2": 1230.6759033203125, "zpve": 2.091031789779663, "hash": "9247186543907620916743640932620206842819729413990056167724491746340663629233512506564322018859570806852162210624901399696516866994137224106192010191133046"}

PO_1000101881626636812841760

10001018816266368128417604642899962345544686665170033349580342633350436939584134689930234696359992384303049071247730121010239584425040888550933747212288718

2025-04-16T17:30:38

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-80.830116

null

CO_1314279658941917236564516

13142796589419172365645164969727653077993477326821407343350489608039273131708064874744673625629807657179489010808142354110753615798370496858440331229977977

6838041181005580294356076727871573221146714601845548103271388011015811215295335957128407227414537210937506465785343753140196864571614801482479236424135734

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.24393823742866516, 1.4672977924346924, -0.0005679425084963441 ], [ 0.052897077053785324, -0.015460891649127007, 0.032679833471775055 ], [ -1.1332402229309082, -1.0096322298049927, 0.19134151935577393 ], [ -0.4249480366706848, -1.664257287979126, 1.4183616638183594 ], [ 0.7953989505767822, -0.7238937020301819, 1.2288634777069092 ], [ 1.949344515800476, -1.1537985801696777, 0.2658630311489105 ], [ 1.7991092205047607, -2.4515762329101562, -0.5464544892311096 ], [ 0.9981716275215149, -1.7840394973754883, -1.5554287433624268 ], [ 1.1954443454742432, -0.5022491812705994, -0.9210637807846069 ], [ 0.6755571961402893, 2.064297676086426, 0.030656306073069572 ], [ -0.782781720161438, 1.737910509109497, -0.9173574447631836 ], [ -0.8635550737380981, 1.7688363790512085, 0.8513543009757996 ], [ -2.08000111579895, -0.5201109051704407, 0.43409255146980286 ], [ -1.2814806699752808, -1.666115403175354, -0.6669531464576721 ], [ -0.9443248510360718, -1.4789047241210938, 2.361924648284912 ], [ -0.23311610519886017, -2.7379775047302246, 1.3534364700317383 ], [ 1.128962755203247, -0.17060783505439758, 2.109161376953125 ], [ 2.9568605422973633, -0.8721380233764648, 0.5704069137573242 ], [ 2.7423958778381348, -2.815136194229126, -0.9738721251487732 ], [ 1.2721052169799805, -3.2946200370788574, -0.08637813478708267 ], [ 1.614359736442566, 0.23971818387508392, -1.6097266674041748 ] ]

[ true, true, true ]

C8H12O

A12B8C

[ "C", "H", "O" ]

[ 0.38095238095238093, 0.5714285714285714, 0.047619047619047616 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_71241__71241" ]

null

data/MD/1743/MD_2852073923503209347831743.json

null

{"Cv": 31.530000686645508, "H": -88.1159896850586, "U": -87.60191345214844, "U0": -87.0057144165039, "alpha": 80.9000015258789, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.408318519592285, "homo": -6.459982872009277, "id": "MD_2852073923503209347831743", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.9483352899551392, "mu": 1.6313999891281128, "r2": 1020.2260131835938, "zpve": 4.995275974273682, "hash": "2852073923503209347831743907341098248923283997760709921553332704612778925049964989593401515733921681841633829495144661489632092390586178619663494644027577"}

PO_1000149852159083175142267

10001498521590831751422670606994119376563032846451148027696696475363310294818245142004857542086849423507451323733188475422854392055164964502580161620907220

2025-04-16T17:32:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.780506

null

CO_1304695047480304221284695

13046950474803042212846957508818834348689051729889706824825867629597643194225948317084328890651444957130929748221217995982574928170232249534669963500987088

10826380563192308142600682794361913333362771837998786450001933697136164566123174959449047878074301376402563375465656608151820002876328859046951068137324637

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.273746132850647, 1.2722222805023193, -0.3646506667137146 ], [ 0.24085718393325806, 0.04627073183655739, -0.0179394893348217 ], [ -0.971813976764679, -0.7156875133514404, -0.15877372026443481 ], [ -1.962248682975769, -1.387539267539978, -0.27272170782089233 ], [ 1.2834131717681885, -0.6713047027587891, 0.6067502498626709 ], [ 1.7454259395599365, -1.959781289100647, 0.14137060940265656 ], [ 2.6470906734466553, -0.7521960735321045, 0.06938113272190094 ], [ 2.9795572757720947, -0.17838925123214722, -1.205028772354126 ], [ 3.2733726501464844, 0.32533955574035645, -2.2562263011932373 ], [ 1.2062495946884155, 1.6614317893981934, -0.213753342628479 ], [ -2.8522703647613525, -1.957924485206604, -0.3793452978134155 ], [ 1.920109510421753, -2.7094321250915527, 0.9081186056137085 ], [ 1.3529847860336304, -2.3324742317199707, -0.8007228970527649 ], [ 3.4154088497161865, -0.6478565335273743, 0.8321880102157593 ], [ 3.5251805782318115, 0.7621989846229553, -3.1913304328918457 ] ]

[ true, true, true ]

C7H6N2

A7B6C2

[ "C", "H", "N" ]

[ 0.4666666666666667, 0.4, 0.13333333333333333 ]

[ 7, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

15

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_41119__41119" ]

null

data/MD/6406/MD_2484693570461277364426406.json

null

{"Cv": 32.64699935913086, "H": -67.88296508789062, "U": -67.52317810058594, "U0": -67.1863021850586, "alpha": 80.80999755859375, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.877659320831299, "homo": -6.721212387084961, "id": "MD_2484693570461277364426406", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.8408318161964417, "mu": 2.9565999507904053, "r2": 1165.4813232421875, "zpve": 2.992953062057495, "hash": "2484693570461277364426406559392696428149999300417813851174483630261147864919358837064421998964472857880028328877067466517588690635597944152293119787478786"}

PO_1000102707583205328944118

10001027075832053289441187397698850604821004344811697880606724034083235417667396524425600402793373270652867941335613306757832812988865359536929233715404186

2025-04-16T16:20:57

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.617546

null

CO_7964977258560254231284791

7964977258560254231284791163503501526124136996418747083910103929337170122101628244072523723757082209776042646460793438188700594189698133561685240142333783

3168371106303503567381596171494096362551756465664906753909715789632940950508803841316911714291986164819494704637629510209156826652795628761600900920590400

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.07722624391317368, 1.5482237339019775, -0.2348603457212448 ], [ 1.4379643201828003, 1.9640748500823975, -0.3375541567802429 ], [ 2.040470838546753, 2.417844295501709, 0.8625748753547668 ], [ 2.753385543823242, 1.3331153392791748, 1.6483449935913086 ], [ 2.7045583724975586, 1.4697166681289673, 3.1221749782562256 ], [ 2.0426723957061768, 0.32752105593681335, 2.4760780334472656 ], [ 0.5246753692626953, 0.2456081211566925, 2.519526243209839 ], [ 0.011424963362514973, -0.4733414351940155, 1.2953534126281738 ], [ -0.14224812388420105, 0.08480361849069595, 0.09382882714271545 ], [ -0.4419231712818146, 2.182607412338257, 0.5001961588859558 ], [ -0.3632511794567108, 1.7621350288391113, -1.213645577430725 ], [ 2.77176833152771, 3.178899049758911, 0.5644169449806213 ], [ 1.306373119354248, 2.91361403465271, 1.5118464231491089 ], [ 3.6925289630889893, 1.005110502243042, 1.2064216136932373 ], [ 3.586331605911255, 1.184086799621582, 3.5390408039093018 ], [ 2.537415027618408, -0.6404975652694702, 2.5539562702178955 ], [ 0.21073029935359955, -0.2739770710468292, 3.431516170501709 ], [ 0.11959263682365417, 1.2600311040878296, 2.5810348987579346 ], [ -0.1738538295030594, -1.5405250787734985, 1.4002552032470703 ], [ -0.45842528343200684, -0.5445366501808167, -0.734638512134552 ] ]

[ true, true, true ]

C7H11NO

A11B7CD

[ "C", "H", "N", "O" ]

[ 0.35, 0.55, 0.05, 0.05 ]

[ 6, 8, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_38360__38360" ]

null

data/MD/0507/MD_3553425204170398123250507.json

null

{"Cv": 30.961000442504883, "H": -83.57699584960938, "U": -83.08866119384766, "U0": -82.52644348144531, "alpha": 79.69000244140625, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.628693580627441, "homo": -6.476309776306152, "id": "MD_3553425204170398123250507", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.15238375961780548, "mu": 1.3669999837875366, "r2": 1114.4774169921875, "zpve": 4.734127998352051, "hash": "3553425204170398123250507235239250331686968225199808001448595367675117297732401266726210818688083236132290815987741111600430876222741417277922620526890694"}

PO_1000118410348011009369082

10001184103480110093690820376397991524016641307216120517332228994584765002866601666346541085210431232890927305543166911369068778140567258016047009263188346

2025-04-16T18:21:17

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-82.917419

null

CO_3664166010778759005319408

3664166010778759005319408208947071684931145192125260429005926323048941620776391752733542234080182904152919333847977743229207402043097238272156045717528830

7946800896312411990766136017538440430201297165212638356598887436232622553093075105524468171450775685037571259126872267440024173345698529163967487348440233

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.08916518092155457, 1.605984091758728, 0.007777247577905655 ], [ 0.04661211371421814, 0.08159724622964859, -0.018332067877054214 ], [ 0.7370639443397522, -0.496559202671051, 1.2403626441955566 ], [ 0.0049234735779464245, -0.11996429413557053, 2.4490156173706055 ], [ -0.6345329880714417, 0.18218907713890076, 3.4212381839752197 ], [ 0.90672767162323, -2.0529518127441406, 1.1778329610824585 ], [ 1.651082992553711, -2.5309457778930664, -0.08630792051553726 ], [ 1.598713994026184, -2.5410404205322266, 2.3700578212738037 ], [ 2.2085647583007812, -2.947550058364868, 3.322694778442383 ], [ 0.8923156261444092, 2.0880930423736572, 0.07858617603778839 ], [ -0.5716319680213928, 1.9660879373550415, -0.9058589339256287 ], [ -0.6855945587158203, 1.9352785348892212, 0.8625374436378479 ], [ -0.9435490369796753, -0.37989097833633423, -0.11949902027845383 ], [ 0.6257563233375549, -0.21051497757434845, -0.8992921710014343 ], [ 1.7474148273468018, -0.06760810315608978, 1.3019336462020874 ], [ -1.1771824359893799, 0.44661813974380493, 4.294763565063477 ], [ -0.10365114361047745, -2.483443260192871, 1.168118953704834 ], [ 2.6242802143096924, -2.037332773208618, -0.173730731010437 ], [ 1.826132893562317, -3.6077990531921387, -0.02770301327109337 ], [ 1.0747426748275757, -2.3302464485168457, -0.9921860098838806 ], [ 2.7272844314575195, -3.3035848140716553, 4.17793607711792 ] ]

[ true, true, true ]

C9H12

C3H4

A4B3

[ "C", "H" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

2

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_97620__97620" ]

null

data/MD/9721/MD_4435984024098471747009721.json

null

{"Cv": 40.20800018310547, "H": -90.00373077392578, "U": -89.4896469116211, "U0": -88.97850799560547, "alpha": 90.37000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.190627098083496, "homo": -6.936182498931885, "id": "MD_4435984024098471747009721", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.2544448375701904, "mu": 0.921500027179718, "r2": 1441.0306396484375, "zpve": 4.854157447814941, "hash": "4435984024098471747009721068748264134023770057923346792884241804214522526252957146705667491195303224533875904458833903660934466984460161582292118339802863"}

PO_1000123734078796041944591

10001237340787960419445912722419771369525300532464935844445605503818269880868378121370841878166306371945326830305425998473928579736064205743282754435073154

2025-04-16T17:17:12

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-89.374435

null

CO_1271581491013765966257734

12715814910137659662577345646365868668489134338655081576338201925641281233467231675127542759255271923108721808452595689538734742212586330885185787647122999

4425328189266514077509363381952788618453418722696533366143173249774907970385909603591331623542741809042947217792575647551522132924074006039635060689425262

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.5510894656181335, 1.087406873703003, -0.24763070046901703 ], [ -0.05705910176038742, -0.312424898147583, 0.050175148993730545 ], [ 0.6818394660949707, -1.1965043544769287, -0.9297971129417419 ], [ 0.9415928721427917, -0.910774827003479, -2.4021387100219727 ], [ 1.6249961853027344, 0.39628270268440247, -2.818552017211914 ], [ 3.046462297439575, 0.5793584585189819, -2.2639355659484863 ], [ 3.1449429988861084, 0.9387436509132385, -0.8014103770256042 ], [ 2.4685142040252686, 0.42317697405815125, 0.22805386781692505 ], [ 1.4299352169036865, -0.6326754689216614, 0.25985532999038696 ], [ 0.2402459979057312, 1.7331616878509521, -0.6336041688919067 ], [ -1.370382308959961, 1.0786712169647217, -0.9757612347602844 ], [ -0.9326401948928833, 1.5549266338348389, 0.6668491363525391 ], [ -0.7243288159370422, -0.8580030202865601, 0.7136790752410889 ], [ 0.4332147538661957, -2.2483372688293457, -0.7976447343826294 ], [ 1.5590242147445679, -1.7363202571868896, -2.7844855785369873 ], [ -0.015614154748618603, -0.990415632724762, -2.935781478881836 ], [ 1.682566523551941, 0.39528918266296387, -3.914494752883911 ], [ 1.013805866241455, 1.2631573677062988, -2.5502026081085205 ], [ 3.623640537261963, -0.33764222264289856, -2.4601688385009766 ], [ 3.546694278717041, 1.364938735961914, -2.8416907787323 ], [ 3.8807003498077393, 1.7055515050888062, -0.5654897689819336 ], [ 2.7097458839416504, 0.8152828216552734, 1.2164784669876099 ], [ 1.6093214750289917, -1.345496416091919, 1.0632574558258057 ] ]

[ true, true, true ]

C9H14

A14B9

[ "C", "H" ]

[ 0.391304347826087, 0.6086956521739131 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

2

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_82253__82253" ]

null

data/MD/9000/MD_7480780440308332946009000.json

null

{"Cv": 34.12799835205078, "H": -97.3202133178711, "U": -96.75470733642578, "U0": -96.10103607177734, "alpha": 91.51000213623047, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.802846431732178, "homo": -6.11439847946167, "id": "MD_7480780440308332946009000", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.6857269406318665, "mu": 0.34700000286102295, "r2": 1152.4859619140625, "zpve": 5.676213264465332, "hash": "7480780440308332946009000053102975806566355159786243717278127706477914770897861906951786842651520576955543721885453423820404364614905012810995518385522361"}

PO_1000116720175331679825509

10001167201753316798255099088802479558840541812703936291475284940707370658573908865854188202836150821584938755763760377306739632690501620188611416469096451

2025-04-16T15:44:13

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.983223

null

CO_1306773458498065840827741

13067734584980658408277414246057270048481781483135999335605700826708492302670865657297518558078907856901874311934676290997388471594511024767050856809243015

850051662378755985897405027198899712723112958564754080303335238907667651533629347611467120905795576289055763412114932867583691387864739005997093733696075

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.0644916296005249, 1.3575918674468994, 0.11763150244951248 ], [ -0.12351413816213608, -0.028997333720326424, -0.07950837910175323 ], [ 0.5862287878990173, -0.5515962243080139, -1.1491857767105103 ], [ 2.159182548522949, -0.5283887386322021, -1.2609286308288574 ], [ 1.8428912162780762, -1.676605463027954, -2.2798783779144287 ], [ 0.7002704739570618, -2.0985071659088135, -1.2892117500305176 ], [ 1.0285828113555908, -0.908426821231842, -3.332159996032715 ], [ 0.201880544424057, -0.1634114533662796, -2.5966362953186035 ], [ 1.1139700412750244, 1.596692681312561, 0.3426479995250702 ], [ -0.24164138734340668, 1.944868803024292, -0.7601427435874939 ], [ -0.555131733417511, 1.6472939252853394, 0.969221830368042 ], [ 2.6349644660949707, 0.3718520402908325, -1.6554265022277832 ], [ 2.6551365852355957, -0.8787215352058411, -0.350298672914505 ], [ 2.6066548824310303, -2.3765740394592285, -2.611161947250366 ], [ 1.0669286251068115, -2.5797927379608154, -0.37757042050361633 ], [ -0.15871334075927734, -2.6300182342529297, -1.7032724618911743 ], [ 1.1236149072647095, -0.9935616850852966, -4.405580520629883 ], [ -0.5781468152999878, 0.5260461568832397, -2.8861351013183594 ] ]

[ true, true, true ]

C7H10O

A10B7C

[ "C", "H", "O" ]

[ 0.3888888888888889, 0.5555555555555556, 0.05555555555555555 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_11490__11490" ]

null

data/MD/9179/MD_1282946026587641592249179.json

null

{"Cv": 28.04800033569336, "H": -76.1537857055664, "U": -75.71682739257812, "U0": -75.21501922607422, "alpha": 71.91999816894531, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.547059535980225, "homo": -6.185148239135742, "id": "MD_1282946026587641592249179", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.36191144585609436, "mu": 1.0291999578475952, "r2": 862.4094848632812, "zpve": 4.2014923095703125, "hash": "12829460265876415922491799434148522087845773941049342835211579125684898999665326838224701018207206276795142771954064551440377487395016455773032543342411699"}

PO_1000350576869091101049928

1000350576869091101049928227674304717336095421576624379585268111344673853845351034681493162934344403693047456594146879367815448366622220874943217585995824

2025-04-16T18:26:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.059547

null

CO_9439693032094150082295959

9439693032094150082295959499172788988913013097702336120946688049460614615299637476211238163887393730444562275840220109380554117104239029323855699184115599

3129313117302207555764625974015160315398973876885022541043337852106226778304612938667341398057859654895843050936001943113054583139271975190416831655758582

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.6728270649909973, 1.425641655921936, -0.20855708420276642 ], [ 0.013949329033493996, 0.05492786690592766, -0.02360662631690502 ], [ 0.3071931004524231, -0.9457733035087585, -1.1727343797683716 ], [ 1.4982404708862305, -1.7955809831619263, -0.6678386926651001 ], [ 2.7947769165039062, -1.304294466972351, -1.1255147457122803 ], [ 3.807223320007324, -0.8905475735664368, -1.5002250671386719 ], [ 1.4015392065048218, -1.6809073686599731, 0.8855423927307129 ], [ 1.9869123697280884, -2.3629696369171143, 1.6892470121383667 ], [ 0.5269249677658081, -0.6669860482215881, 1.1348681449890137 ], [ 1.7498949766159058, 1.3265544176101685, -0.3733232617378235 ], [ 0.236784890294075, 1.943530797958374, -1.0687153339385986 ], [ 0.5184370875358582, 2.0535712242126465, 0.674820601940155 ], [ -1.0682607889175415, 0.1895318627357483, 0.0827767476439476 ], [ -0.5527520179748535, -1.6032310724258423, -1.319821834564209 ], [ 0.5146156549453735, -0.4390474259853363, -2.1157360076904297 ], [ 1.4125431776046753, -2.849403142929077, -0.9432416558265686 ], [ 0.39006730914115906, -0.3510192930698395, 2.082812547683716 ] ]

[ true, true, true ]

C6H8N2O

A8B6C2D

[ "C", "H", "N", "O" ]

[ 0.35294117647058826, 0.47058823529411764, 0.11764705882352941, 0.058823529411764705 ]

[ 6, 6, 6, 6, 6, 7, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

17

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_83912__83912" ]

null

data/MD/4981/MD_2465255280448978829684981.json

null

{"Cv": 31.152999877929688, "H": -75.90596771240234, "U": -75.4947509765625, "U0": -75.0691909790039, "alpha": 72.70999908447266, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.170200347900391, "homo": -7.123940944671631, "id": "MD_2465255280448978829684981", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.046259354799985886, "mu": 5.772900104522705, "r2": 1095.9210205078125, "zpve": 3.7403955459594727, "hash": "2465255280448978829684981734451620953915597001591054094279823862364995374244167914637686410449873931273832468321281762524856941483279351077092686970326799"}

PO_1000363935220272032357886

10003639352202720323578864842713238046720983038962647840602967701456225759955189316819973923537137412848287700874442476070251987219860036795622133686931933

2025-04-16T15:44:54

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-67.310577

null

CO_8618877392706051390313156

8618877392706051390313156678256553451767186558933906923746895747796403622719972448966327103453907711268857604271711485262422577380133439181984840487572491

1752232187401566805225683198720235233421543686231906586878790727652447739288460095957624113185571036188080596925028206906408215414841345161153586715082430

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.037865620106458664, 1.5995643138885498, -0.07896074652671814 ], [ 0.05584533140063286, 0.0833781287074089, -0.015307108871638775 ], [ -1.185907006263733, -0.5251756906509399, -0.2918640077114105 ], [ 1.1302683353424072, -0.6690771579742432, -0.8414115905761719 ], [ 1.6831203699111938, -1.3808718919754028, 0.36963793635368347 ], [ 2.1996140480041504, -0.3292050063610077, 1.248460054397583 ], [ 0.7323194742202759, -0.5520292520523071, 1.2300938367843628 ], [ -0.017095273360610008, -1.0733215808868408, 2.3314316272735596 ], [ -0.6758680939674377, -1.4349427223205566, 3.211580753326416 ], [ 0.9268011450767517, 2.080595016479492, 0.10265036672353745 ], [ -0.3978090286254883, 1.9046311378479004, -1.0660418272018433 ], [ -0.7448650002479553, 1.9718180894851685, 0.6718671917915344 ], [ -1.8287549018859863, -0.22853504121303558, 0.3636554777622223 ], [ 0.6740856170654297, -1.384066104888916, -1.5251389741897583 ], [ 1.8757895231246948, -0.06223465874791145, -1.3632760047912598 ], [ 2.7447080612182617, -0.7132009267807007, 2.1048920154571533 ], [ 2.605910301208496, 0.5827245116233826, 0.8162727355957031 ] ]

[ true, true, true ]

C6H8N2O

A8B6C2D

[ "C", "H", "N", "O" ]

[ 0.35294117647058826, 0.47058823529411764, 0.11764705882352941, 0.058823529411764705 ]

[ 6, 6, 8, 6, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

17

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_62206__62206" ]

null

data/MD/4898/MD_9323445737872233644464898.json

null

{"Cv": 32.54899978637695, "H": -73.1727523803711, "U": -72.76153564453125, "U0": -72.33863830566406, "alpha": 73.47000122070312, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.974278450012207, "homo": -7.118498802185059, "id": "MD_9323445737872233644464898", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.14149920642375946, "mu": 4.560299873352051, "r2": 1036.94580078125, "zpve": 3.6695642471313477, "hash": "9323445737872233644464898286850694636080469338719247589771439878284939154109065223597785081838573501432603876467157899080107021590776325999722240876531785"}

PO_1000380985021808815858258

1000380985021808815858258220909434340282366839821251842697950036914949231163110115549321184771874069052560342230554680041235974359561608764117824007760595

2025-04-16T16:31:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-58.685436

null

CO_9523222905409923685267687

9523222905409923685267687583151165132584511204468529976671348295018388668928039871920508472169498696505718797928145251975052391045328936078613866677683751

4328025369014108607410548601728890666732837671303254115134986308037253681533229454922000717252248103428310133112859579447571030091856571302769747255558290

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.04964963719248772, 1.4325194358825684, 0.030773436650633812 ], [ -0.04824167862534523, -0.017614055424928665, 0.02957693673670292 ], [ 0.5602303743362427, -0.6047852635383606, -0.9312393069267273 ], [ 1.2487834692001343, -0.02380157634615898, -1.9703164100646973 ], [ 0.5821365714073181, -2.0746426582336426, -0.9362531900405884 ], [ 0.08907456696033478, -2.9671974182128906, -0.03405468165874481 ], [ 0.3361465632915497, -4.195811748504639, -0.4654877483844757 ], [ 1.0266379117965698, -4.056794166564941, -1.7145626544952393 ], [ 1.1452749967575073, -2.8265511989593506, -1.9432555437088013 ], [ 0.9681479334831238, 1.8536243438720703, 0.04380061477422714 ], [ -0.5672209858894348, 1.8546311855316162, -0.8473212718963623 ], [ -0.5726269483566284, 1.7952884435653687, 0.9187334179878235 ], [ 1.0622947216033936, 0.9402665495872498, -2.1875078678131104 ], [ 1.5113283395767212, -0.6144907474517822, -2.743574857711792 ], [ -0.4299551248550415, -2.845266342163086, 0.9010417461395264 ] ]

[ true, true, true ]

C4H6N4O

A6B4C4D

[ "C", "H", "N", "O" ]

[ 0.26666666666666666, 0.4, 0.26666666666666666, 0.06666666666666667 ]

[ 6, 7, 6, 7, 6, 6, 8, 7, 7, 1, 1, 1, 1, 1, 1 ]

15

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_125377__125377" ]

null

data/MD/3552/MD_1160794685602638947313552.json

null

{"Cv": 30.375, "H": -63.8524169921875, "U": -63.49262619018555, "U0": -63.14385986328125, "alpha": 71.9000015258789, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.142951965332031, "homo": -6.440935134887695, "id": "MD_1160794685602638947313552", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.2952619791030884, "mu": 2.6259000301361084, "r2": 1286.2825927734375, "zpve": 3.0521650314331055, "hash": "11607946856026389473135529619634769214759249837575017906121459000626046604539045465386468187365041446117964202449982393299983046205302231560135139339547209"}

PO_1000319590723665949259222

10003195907236659492592220875192142447511109237070565107790787676704895687343898835581383905293296108133320538530539737886072727763047382537522126741793533

2025-04-16T15:44:35

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-60.174088

null

CO_6141157030545597019788279

6141157030545597019788279669326457700060513489172752457161074731725851273838359143045911733275610965638468696819963946681098815851788117969284106115126696

5782011962280973221846406385808579952847419510325218947632181099720991157955428747690581601493140846765048213076823895380511479279530214027986111006294791

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.03289424628019333, 0.041898470371961594, -0.6512436866760254 ], [ -0.07791830599308014, 1.148405909538269, -0.1749303638935089 ], [ 1.156857967376709, 1.8222678899765015, 0.28932416439056396 ], [ 2.1195719242095947, 2.34684419631958, 0.656782865524292 ], [ -1.3084769248962402, 1.9396100044250488, 0.03772728145122528 ], [ -1.5058799982070923, 3.4065561294555664, 0.4566788673400879 ], [ -2.7795212268829346, 2.967667579650879, 1.259307861328125 ], [ -2.5274434089660645, 1.5251485109329224, 0.8064433336257935 ], [ -2.499642848968506, 1.4993094205856323, -0.6068084836006165 ], [ -0.7093939781188965, 3.7761471271514893, 1.1043057441711426 ], [ -1.6557224988937378, 4.095951080322266, -0.3758296072483063 ], [ -2.665015935897827, 3.105886459350586, 2.335871696472168 ], [ -3.7362067699432373, 3.381237745285034, 0.9342825412750244 ], [ -2.719599723815918, 0.5877464413642883, 1.316389799118042 ] ]

[ true, true, true ]

C6H5NO2

A6B5C2D

[ "C", "H", "N", "O" ]

[ 0.42857142857142855, 0.35714285714285715, 0.07142857142857142, 0.14285714285714285 ]

[ 8, 6, 6, 7, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1 ]

14

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_41078__41078" ]

null

data/MD/2441/MD_3675496377569739802112441.json

null

{"Cv": 28.351999282836914, "H": -64.97554016113281, "U": -64.64146423339844, "U0": -64.31688690185547, "alpha": 69.19000244140625, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.178326606750488, "homo": -7.847763538360596, "id": "MD_3675496377569739802112441", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -2.6694369316101074, "mu": 4.013299942016602, "r2": 1098.0318603515625, "zpve": 2.709165573120117, "hash": "3675496377569739802112441898253454410836182607869257632876935654541630686779872250272066505287465214898897196257767932711760132211760632292812108036357199"}

PO_1000386104031100358294773

10003861040311003582947736600325159501852670169146323743175700060608743042670937667477142388242681128190992575980064129823542772877269468943938627549570136

2025-04-16T18:08:39

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-53.733208

null

CO_9534122239907484570803373

9534122239907484570803373949472535822669434839173466408675023298343052304278771789320815373872433148393546722086012844134509895194589463820524915931375795

6255799032313275659994739061647148271565985530820231712794249474580408761117957129495540628784332204629226370983603065167394584861885366772427999471163341

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.5353951454162598, 0.9187239408493042, 1.1035873889923096 ], [ -0.17653954029083252, 1.4208834171295166, 0.06821831315755844 ], [ 1.0534446239471436, 1.2091399431228638, -0.5228965878486633 ], [ 2.032177448272705, 0.38706251978874207, 0.006791860330849886 ], [ 3.1350255012512207, 0.25069698691368103, -0.605054497718811 ], [ 4.165796279907227, -0.6098988056182861, -0.05496540665626526 ], [ 3.8580551147460938, -1.2900737524032593, 1.214605689048767 ], [ 3.5803961753845215, -1.8061033487319946, 2.210658073425293 ], [ -0.7982652187347412, 2.1133346557617188, -0.528779149055481 ], [ 1.2727830410003662, 1.6719311475753784, -1.3942523002624512 ], [ 1.7411315441131592, -0.0858534425497055, 0.9470181465148926 ], [ 4.418765544891357, -1.373914122581482, -0.8006295561790466 ], [ 5.078264236450195, -0.01724264584481716, 0.0860733762383461 ] ]

[ true, true, true ]

C4H5N3O

A5B4C3D

[ "C", "H", "N", "O" ]

[ 0.3076923076923077, 0.38461538461538464, 0.23076923076923078, 0.07692307692307693 ]

[ 8, 6, 7, 6, 7, 6, 6, 7, 1, 1, 1, 1, 1 ]

13

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_14269__14269" ]

null

data/MD/8704/MD_3501831524458116476918704.json

null

{"Cv": 27.01799964904785, "H": -58.081695556640625, "U": -57.773338317871094, "U0": -57.49104690551758, "alpha": 64.86000061035156, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.419166088104248, "homo": -7.445034980773926, "id": "MD_3501831524458116476918704", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.0258692502975464, "mu": 5.123499870300293, "r2": 1216.0787353515625, "zpve": 2.5930545330047607, "hash": "3501831524458116476918704352548213234868291893992785605120129376888912724431557005046785715618218009835987381766699928443443243578424411029089029349504997"}

PO_1000302703643041565992233

10003027036430415659922338474788694723007903959551251773095742903865365409509646223420694321024691520603990742884363796847749414902919912099803788484201497

2025-04-16T16:56:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-68.750221

null

CO_1236177365884352749439051

12361773658843527494390512783421886249379079892616403367850043150238491164789222450846018085307058933984588578590559317990996782284886771352416125766251367

521173907643234321245013735010583386082133344198614763695266261214335085596481728631800020120927458077222462191937873947565238139267673948062288833625225

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.09460043907165527, -1.2282129526138306, -0.040242284536361694 ], [ -0.058935780078172684, -0.028050867840647697, -0.010674253106117249 ], [ 0.0010704266605898738, 1.4258121252059937, 0.005842418875545263 ], [ 1.4554214477539062, 1.9760842323303223, 0.048269834369421005 ], [ 1.4233871698379517, 3.521960973739624, -0.10745872557163239 ], [ 2.7536580562591553, 4.112950325012207, -0.22127856314182281 ], [ 3.804525136947632, 4.580328941345215, -0.32877063751220703 ], [ 2.14373779296875, 1.5877666473388672, 1.273870825767517 ], [ 2.6934027671813965, 1.296933889389038, 2.301257610321045 ], [ -0.13095726072788239, -2.28939151763916, -0.0582631453871727 ], [ -0.4938741624355316, 1.8230359554290771, -0.8895654082298279 ], [ -0.5499598979949951, 1.8146792650222778, 0.8708735704421997 ], [ 1.995116114616394, 1.5606391429901123, -0.810610294342041 ], [ 0.8499373197555542, 3.7852792739868164, -1.0034148693084717 ], [ 0.9098939299583435, 3.9673867225646973, 0.7514299154281616 ], [ 3.194735050201416, 1.028977394104004, 3.198570489883423 ] ]

[ true, true, true ]

C8H7N

A8B7C

[ "C", "H", "N" ]

[ 0.5, 0.4375, 0.0625 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

16

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_34977__34977" ]

null

data/MD/4640/MD_3250372055858499886074640.json

null

{"Cv": 34.79800033569336, "H": -74.12904357910156, "U": -73.74353790283203, "U0": -73.39346313476562, "alpha": 80.36000061035156, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.812388896942139, "homo": -7.415102481842041, "id": "MD_3250372055858499886074640", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.39728623628616333, "mu": 3.712399959564209, "r2": 1453.096923828125, "zpve": 3.2929041385650635, "hash": "3250372055858499886074640346544536525975101728116278142495837993272630805480505349194793269632793233663198706627743664067382656702448176326033913620395718"}

PO_1000381680823388491892619

10003816808233884918926198691785464186925580232390078430197128972524036366614910608019977512201296618914950437524021736285541596236825259881455264515713998

2025-04-16T16:31:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-89.821899

null

CO_6696677403066546425730798

6696677403066546425730798895885020030574174894812023832289799978981277826244051494222414036324485830495217152598370906699030834784019210029084808434702358

820688989113819920192660754370622195571760942152475153200299313630271572167076843757513235532018920883957670397262144709134465947083362408795286917985656

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -1.0666773319244385, 1.0267904996871948, 0.17872178554534912 ], [ -0.07793542742729187, -0.11550929397344589, -0.002162603195756674 ], [ 1.1543104648590088, 0.12124446779489517, -0.9203687310218811 ], [ 2.070310115814209, -0.5953977704048157, 0.11151513457298279 ], [ 3.2423014640808105, 0.2269221842288971, 0.6804600358009338 ], [ 2.610321521759033, 0.9477878212928772, 1.8472185134887695 ], [ 1.3632384538650513, 0.5470584034919739, 2.11822509765625 ], [ 0.5159345269203186, 1.0029704570770264, 3.2683584690093994 ], [ 0.9039888978004456, -0.5247495174407959, 1.1538842916488647 ], [ -0.5613650679588318, 1.9381070137023926, 0.5156156420707703 ], [ -1.5660628080368042, 1.2573336362838745, -0.7694811224937439 ], [ -1.8456496000289917, 0.7802852392196655, 0.9091573357582092 ], [ -0.6172681450843811, -1.0113892555236816, -0.3299292027950287 ], [ 1.1062427759170532, -0.30924153327941895, -1.9240268468856812 ], [ 1.4012633562088013, 1.1840648651123047, -1.0153396129608154 ], [ 2.3577375411987305, -1.6013531684875488, -0.19936393201351166 ], [ 4.078081130981445, -0.40438786149024963, 1.014289379119873 ], [ 3.660266399383545, 0.9128671884536743, -0.06901638209819794 ], [ 3.14827299118042, 1.6918240785598755, 2.4278151988983154 ], [ 1.0351837873458862, 1.7467633485794067, 3.879483461380005 ], [ -0.4310317933559418, 1.4400430917739868, 2.932791233062744 ], [ 0.2531728446483612, 0.1567467898130417, 3.9168152809143066 ], [ 0.6170937418937683, -1.440835952758789, 1.6845591068267822 ] ]

[ true, true, true ]

C9H14

A14B9

[ "C", "H" ]

[ 0.391304347826087, 0.6086956521739131 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

2

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_90454__90454" ]

null

data/MD/7095/MD_8038467006029184676697095.json

null

{"Cv": 34.64799880981445, "H": -97.75657653808594, "U": -97.19107055664062, "U0": -96.54248809814453, "alpha": 91.19000244140625, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.9661149978637695, "homo": -6.076302528381348, "id": "MD_8038467006029184676697095", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.8898123502731323, "mu": 0.2460000067949295, "r2": 1175.62890625, "zpve": 5.631722927093506, "hash": "8038467006029184676697095134030966511532493144046218827657124278088460773229475783504564971944164953883985896964859529603332329305211391858049130513454787"}

PO_1000362511291443298533877

10003625112914432985338776022728186805172957744764261948405340808596511731753378750654021360478821806111456992325952944144661089633316708452531649403688745

2025-04-16T21:52:07

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-78.793564

null

CO_1074406190467813793573823

10744061904678137935738235224991702573789694291420447640611477269176231115929113526246135522428660503383519526013902628796856069464120100230191716072505755

7892906844089450944241405366398606011737582138719411692675520770348578143339804738883489943547478219515119345936369976044561999907844115094642811354912242

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.5020700097084045, 1.631333351135254, -0.2512207627296448 ], [ 0.04056627303361893, 0.2129821479320526, 0.10780555754899979 ], [ 0.3309131860733032, -0.7457702159881592, -0.9518385529518127 ], [ 1.4118528366088867, -1.560973882675171, -0.7368907332420349 ], [ 1.8810043334960938, -2.344777822494507, -1.5316712856292725 ], [ 1.9054310321807861, -1.2640304565429688, 0.6839122176170349 ], [ 0.7929630875587463, -0.4227253794670105, 1.2915924787521362 ], [ 0.9189953207969666, 0.2676343619823456, 2.6185364723205566 ], [ 0.01973959431052208, -0.9384702444076538, 2.4788320064544678 ], [ 1.5838088989257812, 1.6618739366531372, -0.41481542587280273 ], [ 0.010679942555725574, 1.976941466331482, -1.1669604778289795 ], [ 0.2535798251628876, 2.3366641998291016, 0.5475085973739624 ], [ -1.037692666053772, 0.23082448542118073, 0.30984699726104736 ], [ -0.06592348963022232, -0.6759865283966064, -1.8762435913085938 ], [ 2.1063320636749268, -2.1931779384613037, 1.2214138507843018 ], [ 2.8552322387695312, -0.7207738757133484, 0.6045512557029724 ], [ 1.8504767417907715, 0.15535631775856018, 3.1636693477630615 ], [ 0.4494819641113281, 1.2378184795379639, 2.745793581008911 ], [ -1.053249478340149, -0.7768054008483887, 2.5028674602508545 ], [ 0.3399849236011505, -1.8732528686523438, 2.927255868911743 ] ]

[ true, true, true ]

C7H11NO

A11B7CD

[ "C", "H", "N", "O" ]

[ 0.35, 0.55, 0.05, 0.05 ]

[ 6, 6, 7, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_83704__83704" ]

null

data/MD/9859/MD_3239204939167155269669859.json

null

{"Cv": 33.231998443603516, "H": -85.69719696044922, "U": -85.2088394165039, "U0": -84.66937255859375, "alpha": 79.2300033569336, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.447756290435791, "homo": -6.416444778442383, "id": "MD_3239204939167155269669859", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.0340327024459839, "mu": 3.8399999141693115, "r2": 1168.72021484375, "zpve": 4.678915977478027, "hash": "3239204939167155269669859209759396144342686988928897022717561032468815363279338199092294702561936197953874837034837824428141643029155589473059325319855235"}

PO_1000337795574111991248451

10003377955741119912484511607265453148101479692355559307857130279262675626163646672893925363992578376678326122294870054935540207496607448993629653992079888

2025-04-16T16:25:16

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.494881

null

CO_1256083963895714756024566

12560839638957147560245660759495168819554424248620584302112233096514540360809467706018886722694094059536185468542018476722140401648956851308528687055050300

10835592881725826789889035650192779572204851727459743811996747125599423237763664787614814684691952474941076725196626877261048315471016701662685021715307188

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.20474039018154144, 1.5486280918121338, 0.020178986713290215 ], [ 0.05125696584582329, 0.030240368098020554, 0.013461598195135593 ], [ 0.8025428056716919, -0.4563602805137634, -1.2012048959732056 ], [ 2.0783936977386475, -0.8446575999259949, -1.167334794998169 ], [ 2.7994141578674316, -1.3606655597686768, -2.384655237197876 ], [ 1.7866545915603638, -1.7348092794418335, -3.467942237854004 ], [ 0.8332656025886536, -0.7017543315887451, -3.647460699081421 ], [ 0.03083777241408825, -0.5041979551315308, -2.5013909339904785 ], [ 0.7397413849830627, 2.1005969047546387, -0.007944570854306221 ], [ -0.8013967275619507, 1.8659464120864868, -0.8407106995582581 ], [ -0.7463160753250122, 1.8454867601394653, 0.9237985610961914 ], [ 0.6125342845916748, -0.24375686049461365, 0.9134793877601624 ], [ -0.9139947295188904, -0.4919857382774353, 0.08015581220388412 ], [ 2.631744384765625, -0.8000392317771912, -0.23128356039524078 ], [ 3.4982662200927734, -0.6036266088485718, -2.7670888900756836 ], [ 3.4073774814605713, -2.2380595207214355, -2.128549575805664 ], [ 2.2684876918792725, -1.8788801431655884, -4.439099311828613 ], [ 1.2814083099365234, -2.676720380783081, -3.195286273956299 ], [ -0.7442245483398438, -1.2921353578567505, -2.4306206703186035 ], [ -0.5006283521652222, 0.439544677734375, -2.669595241546631 ] ]

[ true, true, true ]

C7H12O

A12B7C

[ "C", "H", "O" ]

[ 0.35, 0.6, 0.05 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_14643__14643" ]

null

data/MD/1929/MD_5251564191305801799511929.json

null

{"Cv": 30.648000717163086, "H": -83.29312896728516, "U": -82.80474090576172, "U0": -82.25680541992188, "alpha": 77.80999755859375, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.080402851104736, "homo": -6.364743232727051, "id": "MD_5251564191305801799511929", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.7156594395637512, "mu": 1.2337000370025635, "r2": 1116.9306640625, "zpve": 4.846157550811768, "hash": "525156419130580179951192961550065204914139738220787828018111365242740126958100211307947957262086602287477923923644979855815453730509952257608288530760075"}

PO_1000439605752182540495048

10004396057521825404950489309401961920259343931803335067416284880763462533893285147969764536255605635767156807101219287341556267679016517697777967260245888

2025-04-16T21:37:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-73.232124

null

CO_1084417276427097077606570

10844172764270970776065700623797900207157809344482037725308715091577233303042253424992527756909876095366074562513036607642557649085146974373466370637134426

13230828118492317463148497228242304209157515464399948288807384939125858159832331278533854323713630851788228979531933758478584892137822269306873426361176139

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.11235754191875458, 1.5350821018218994, -0.034430570900440216 ], [ 0.1224312037229538, 0.008224938996136189, 0.12008990347385406 ], [ 0.7288917899131775, -0.38419440388679504, 1.3432515859603882 ], [ -1.287116527557373, -0.5976040959358215, 0.04533886909484863 ], [ -1.9843664169311523, -0.23160794377326965, 1.2381591796875 ], [ -2.1476423740386963, -0.6477958559989929, -1.2630995512008667 ], [ -1.2063069343566895, -1.751992106437683, -1.8033664226531982 ], [ -1.5217024087905884, -2.092808961868286, -0.3255372643470764 ], [ -2.97375750541687, -1.781345248222351, -0.6701992750167847 ], [ 1.1292474269866943, 1.9202690124511719, 0.07332601398229599 ], [ -0.27250218391418457, 1.8372676372528076, -1.0146393775939941 ], [ -0.4990534484386444, 2.013265609741211, 0.7400438785552979 ], [ 0.7540113925933838, -0.41099870204925537, -0.6667866110801697 ], [ 0.03555135056376457, -0.3081783354282379, 2.011840581893921 ], [ -2.222102642059326, 0.6999543309211731, 1.1766901016235352 ], [ -2.609194040298462, 0.17857781052589417, -1.8086488246917725 ], [ -1.6823755502700806, -2.4215734004974365, -2.518247365951538 ], [ -0.1877209097146988, -1.4909931421279907, -2.083451509475708 ], [ -1.2378402948379517, -2.97650146484375, 0.24646088480949402 ], [ -3.4268651008605957, -1.4359749555587769, 0.17932261526584625 ] ]

[ true, true, true ]

C6H11NO2

A11B6C2D

[ "C", "H", "N", "O" ]

[ 0.3, 0.55, 0.05, 0.1 ]

[ 6, 6, 8, 6, 8, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

20

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_56865__56865" ]

null

data/MD/6518/MD_1175510942703786353046518.json

null

{"Cv": 34.340999603271484, "H": -80.14634704589844, "U": -79.6579818725586, "U0": -79.12254333496094, "alpha": 74.43000030517578, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.687216758728027, "homo": -6.375627517700195, "id": "MD_1175510942703786353046518", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.3115887641906738, "mu": 2.2702999114990234, "r2": 1119.2645263671875, "zpve": 4.6493916511535645, "hash": "11755109427037863530465185232780106362089874805721324524041381068497978508449963473815679894075497339050398707968450968897740441131739009286710629948554654"}

PO_1000491057852038703702392

10004910578520387037023929059944414457064744723819620965336619315673395779603888381418908067025595846728607593011444455888427756739966274199888868902958108

2025-04-16T18:14:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-86.93605

null

CO_3553206526059206891079923

3553206526059206891079923937554537352023596636134940314903450462242457694922869960937724016120630595468421685757735334097655025692567112822790452338792427

9405953742475501638932866991749147838870583945029081417090217239720196261614932140082192251514018797903965740717673355427671086266294894533354998963765667

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.03830941766500473, 1.3404113054275513, -0.10530349612236023 ], [ -0.030650241300463676, -0.05078167840838432, 0.12712933123111725 ], [ -1.3102824687957764, -0.5911321043968201, 0.06689660251140594 ], [ -2.163999080657959, -0.6241277456283569, -1.244196891784668 ], [ -2.843506336212158, -1.8249022960662842, -0.5149144530296326 ], [ -3.6511263847351074, -2.8635785579681396, -1.2564600706100464 ], [ -1.4332542419433594, -2.1314492225646973, 0.07883039861917496 ], [ -3.5210039615631104, -1.109458088874817, 0.6789777874946594 ], [ -2.358985662460327, -0.1693401038646698, 1.124738335609436 ], [ 1.09670090675354, 1.6114917993545532, -0.10551587492227554 ], [ -0.3963492810726166, 1.6125942468643188, -1.0783189535140991 ], [ -0.47174954414367676, 1.920276403427124, 0.6768814921379089 ], [ -2.7852890491485596, 0.2411455512046814, -1.4959105253219604 ], [ -1.573014497756958, -0.9389933943748474, -2.1077828407287598 ], [ -3.0794949531555176, -3.3058435916900635, -2.0790727138519287 ], [ -3.9570212364196777, -3.6763827800750732, -0.5870412588119507 ], [ -4.56244421005249, -2.425128221511841, -1.680009365081787 ], [ -0.7629506587982178, -2.597212553024292, -0.6473157405853271 ], [ -1.3735743761062622, -2.645988702774048, 1.0428043603897095 ], [ -4.415862083435059, -0.559420108795166, 0.36987659335136414 ], [ -3.817059278488159, -1.81539785861969, 1.4615130424499512 ], [ -2.0058140754699707, -0.3684048652648926, 2.140563726425171 ], [ -2.625732421875, 0.8890474438667297, 1.0587085485458374 ] ]

[ true, true, true ]

C8H14O

A14B8C

[ "C", "H", "O" ]

[ 0.34782608695652173, 0.6086956521739131, 0.043478260869565216 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_104241__104241" ]

null

data/MD/9291/MD_1014714661959618709809291.json

null

{"Cv": 35.479000091552734, "H": -94.87361145019531, "U": -94.30810546875, "U0": -93.6654281616211, "alpha": 85.77999877929688, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.80288314819336, "homo": -6.522569179534912, "id": "MD_1014714661959618709809291", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.2803142070770264, "mu": 1.0856000185012817, "r2": 1249.1109619140625, "zpve": 5.60908317565918, "hash": "1014714661959618709809291332715361321442668788367379729819744221868948761472499802137937906956748898050476805938278427058076355320618675221255110223091545"}

PO_1000432708057025244751062

10004327080570252447510628677406616094655844094901445361763017460796581074641738748011470436571708819124215461315951545719654578067381590115237121592199251

2025-04-16T20:12:06

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-79.853394

null

CO_9273617242368975175985118

9273617242368975175985118448370002679819012383983367300819381083441461507016979480743727495782091078489317155536748700814640786748628889803272337652621364

11408365895679763125441456682674196636131562227465943168511747106291401376047056114933173353626352410205375243563071249757943593260473505733944046140138042

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.7292872071266174, 1.412817358970642, -0.22907264530658722 ], [ 0.829355776309967, 0.009238988161087036, -0.21474969387054443 ], [ -0.22065521776676178, -0.6237803101539612, -0.9097814559936523 ], [ 0.02350841648876667, -2.1337201595306396, -0.861737847328186 ], [ -1.1473122835159302, -2.728566884994507, -1.396807074546814 ], [ -0.9825960993766785, -4.103239059448242, -1.704615592956543 ], [ 0.0456300713121891, -4.302728176116943, -2.8199660778045654 ], [ 1.280177116394043, -3.4943971633911133, -2.5192313194274902 ], [ 1.2722562551498413, -2.526423454284668, -1.6062511205673218 ], [ 0.7625706195831299, 1.8142335414886475, -1.2541964054107666 ], [ -0.2029452621936798, 1.7598538398742676, 0.24386122822761536 ], [ 1.5788302421569824, 1.8078081607818604, 0.33337095379829407 ], [ -1.1955476999282837, -0.4042988717556, -0.44623246788978577 ], [ -0.2629221975803375, -0.2897646725177765, -1.9589800834655762 ], [ 0.13456355035305023, -2.410876512527466, 0.2031668871641159 ], [ -0.6654672622680664, -4.6567888259887695, -0.8056864738464355 ], [ -1.9707684516906738, -4.470121383666992, -1.9959522485733032 ], [ 0.2933708727359772, -5.368459224700928, -2.907545328140259 ], [ -0.38093236088752747, -4.005674362182617, -3.7879574298858643 ], [ 2.190667152404785, -3.730534791946411, -3.0639216899871826 ], [ 2.1635751724243164, -1.9584261178970337, -1.359594702720642 ] ]

[ true, true, true ]

C7H12O2

A12B7C2

[ "C", "H", "O" ]

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809523 ]

[ 6, 8, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_119196__119196" ]

null

data/MD/1572/MD_2047473672626354111921572.json

null

{"Cv": 33.650001525878906, "H": -87.05020141601562, "U": -86.53612518310547, "U0": -85.97654724121094, "alpha": 82.30999755859375, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.224623203277588, "homo": -6.582434177398682, "id": "MD_2047473672626354111921572", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.6421887278556824, "mu": 0.504800021648407, "r2": 1533.0933837890625, "zpve": 4.971329689025879, "hash": "2047473672626354111921572934606558120981473814217310267132051026571436984969128846004862041372434464457732219962568765961260373281825579160267456769922034"}

PO_1000487714894147610620773

10004877148941476106207738526570301542518008907955103084345742340316321135682689507818424531081375587988397953937066588714345634594941265811541670105468962

2025-04-16T16:24:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-89.990608

null

CO_1042504938829746065257616

10425049388297460652576162902001555438454380231145570908287036428413579185475150198738167475825712879423191158023979947311447736548018165123736621443334646

1035152856031641857611983328681148094479625114910964982645641346656260626555959924306608071284484683890576988324283418444505605866379640595794698805587156

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.04310883209109306, 1.6281148195266724, -0.17130011320114136 ], [ -0.0030883876606822014, 0.11759311705827713, 0.07880371809005737 ], [ -1.3890936374664307, -0.5364654064178467, 0.007650476880371571 ], [ -2.0272579193115234, -0.22186033427715302, -1.2340000867843628 ], [ -1.3941196203231812, -2.0660510063171387, 0.23645587265491486 ], [ -0.6251938343048096, -2.4846229553222656, 1.4991648197174072 ], [ -2.859278440475464, -2.5728232860565186, 0.25569286942481995 ], [ -2.9970791339874268, -4.082014083862305, 0.05398944020271301 ], [ -3.5402896404266357, -2.1447930335998535, 1.4363571405410767 ], [ 0.9626331329345703, 2.0585315227508545, -0.1471034437417984 ], [ -0.4936258792877197, 1.851914882659912, -1.1411638259887695 ], [ -0.642723798751831, 2.1338651180267334, 0.5935210585594177 ], [ 0.6563530564308167, -0.3674958050251007, -0.6577587127685547 ], [ 0.4424044191837311, -0.076355941593647, 1.06001877784729 ], [ -2.0397160053253174, -0.08470375835895538, 0.7667758464813232 ], [ -1.4698816537857056, -0.5687167048454285, -1.9404100179672241 ], [ -0.902077317237854, -2.5251691341400146, -0.6356749534606934 ], [ -0.9911903738975525, -1.9456547498703003, 2.379922389984131 ], [ -0.7291079163551331, -3.557041883468628, 1.6934720277786255 ], [ 0.4442211985588074, -2.281426191329956, 1.4088681936264038 ], [ -3.3814780712127686, -2.061992883682251, -0.5579150319099426 ], [ -2.4987378120422363, -4.649477005004883, 0.8493850231170654 ], [ -4.054300785064697, -4.3615827560424805, 0.05651487782597542 ], [ -2.559887647628784, -4.395046710968018, -0.8999330997467041 ], [ -3.2210757732391357, -2.6796212196350098, 2.170888900756836 ] ]

[ true, true, true ]

C7H16O2

A16B7C2

[ "C", "H", "O" ]

[ 0.28, 0.64, 0.08 ]

[ 6, 6, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

25

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_98769__98769" ]

null

data/MD/6983/MD_3590402222492560379766983.json

null

{"Cv": 43.42300033569336, "H": -98.47634887695312, "U": -97.85941314697266, "U0": -97.21580505371094, "alpha": 85.37000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.737576484680176, "homo": -6.911692142486572, "id": "MD_3590402222492560379766983", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.8258839845657349, "mu": 2.737499952316284, "r2": 1619.583740234375, "zpve": 6.1445488929748535, "hash": "3590402222492560379766983162966998962516952475675761777731633780888189678759381313905611823508443619575285969901018669313274741281603309215249781656736024"}

PO_1000455213628189292634085

10004552136281892926340853952916531689673660150967663403980033277532773751199852011525279228459865321809604147277508263327383681218386665452074801745679357

2025-04-16T18:20:07

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.066666

null

CO_1027900159781171923716996

10279001597811719237169962157579943681945490345655301560614361802360405234058068464850535023992524857220200067530598195215287490027075429600450897665326434

458339306913804204312292687319745520126093287553151041260480524943900237350168777697925073427252448339084335116724365065190163901337635855255124998036870

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.3141807019710541, 1.4603360891342163, 0.26002615690231323 ], [ -0.00018153450218960643, -0.02023308351635933, 0.12686260044574738 ], [ 0.6547931432723999, -0.4489610195159912, 1.3018275499343872 ], [ 0.9888704419136047, -1.8165669441223145, 1.2857003211975098 ], [ 1.6099603176116943, -2.191572904586792, 2.615321397781372 ], [ 0.5989247560501099, -2.2066569328308105, 3.605311155319214 ], [ 1.08879816532135, -2.419987201690674, 4.890153408050537 ], [ 1.6293474435806274, -1.2491669654846191, 5.672661304473877 ], [ 0.2792121171951294, -1.8537288904190063, 6.009439945220947 ], [ 0.6053827404975891, 2.0370495319366455, 0.3946395516395569 ], [ -0.8252288699150085, 1.824839472770691, -0.6361557841300964 ], [ -0.9590504765510559, 1.6377906799316406, 1.1252799034118652 ], [ -0.9265860915184021, -0.5999709963798523, -0.025344202294945717 ], [ 0.6388954520225525, -0.2022695243358612, -0.7550259828567505 ], [ 0.09481687843799591, -2.4382519721984863, 1.1139283180236816 ], [ 1.7074799537658691, -2.0349059104919434, 0.47649645805358887 ], [ 2.08176851272583, -3.184638738632202, 2.5288703441619873 ], [ 2.3950462341308594, -1.4654141664505005, 2.872054100036621 ], [ 1.5656424760818481, -3.3912582397460938, 5.035263538360596 ], [ 2.460191249847412, -1.409706711769104, 6.350986957550049 ], [ 1.6236807107925415, -0.28703993558883667, 5.1726975440979 ], [ -0.5991353988647461, -1.2860915660858154, 5.724745273590088 ], [ 0.17452488839626312, -2.433835506439209, 6.919285774230957 ] ]

[ true, true, true ]

C7H14O2

A14B7C2

[ "C", "H", "O" ]

[ 0.30434782608695654, 0.6086956521739131, 0.08695652173913043 ]

[ 6, 6, 8, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_120936__120936" ]

null

data/MD/2584/MD_1226599476565294447792584.json

null

{"Cv": 37.55500030517578, "H": -91.84710693359375, "U": -91.28160095214844, "U0": -90.68534851074219, "alpha": 84.55000305175781, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 9.047785758972168, "homo": -6.557943820953369, "id": "MD_1226599476565294447792584", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.489841938018799, "mu": 1.079800009727478, "r2": 1983.7220458984375, "zpve": 5.528945446014404, "hash": "12265994765652944477925842522644592509991985805972126971570457004716204162362175980331230154665840820719866609354265703747122917038303115948142290820971094"}

PO_1000467411680887996719241

10004674116808879967192415263016511720196953484970073364001549321598499686606462592715778813579972212616994280413870751267255724849117485044311075113027349

2025-04-16T21:13:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-51.077351

null

CO_8956089690943015225298348

895608969094301522529834819983851304064177522905144436264018859779497214026817235822269840149655055911091269321209596124164612154985701241534326960138635

5020185419650329849070113095748095528497251245872024106255423228251171026202207231742789313043383003692548775315046853615161576027130554940304340385866180

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.06966415047645569, 1.3487448692321777, -0.7502242922782898 ], [ -0.011343754827976227, 0.17251309752464294, -0.31267088651657104 ], [ -1.1935511827468872, -0.5209524035453796, -0.2782674729824066 ], [ -2.32234787940979, 0.06603316962718964, 0.2825484275817871 ], [ -2.309797525405884, 1.0495319366455078, 0.9562329053878784 ], [ -3.4753856658935547, -0.728526771068573, -0.043088942766189575 ], [ -4.470515727996826, -1.3560227155685425, -0.2849451005458832 ], [ 1.0928945541381836, -0.6468523144721985, 0.14271026849746704 ], [ 2.0092220306396484, -1.25993013381958, 0.4903974235057831 ], [ 1.0291005373001099, 1.6922622919082642, -0.7327842712402344 ], [ -5.352251052856445, -1.9102778434753418, -0.5005054473876953 ] ]

[ true, true, true ]

C5H2N2O2

A5B2C2D2

[ "C", "H", "N", "O" ]

[ 0.45454545454545453, 0.18181818181818182, 0.18181818181818182, 0.18181818181818182 ]

[ 7, 6, 8, 6, 8, 6, 6, 6, 7, 1, 1 ]

11

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_41257__41257" ]

null

data/MD/0442/MD_7751554123220345552460442.json

null

{"Cv": 29.077999114990234, "H": -54.765499114990234, "U": -54.508567810058594, "U0": -54.31945037841797, "alpha": 66.62000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.953851222991943, "homo": -8.36478042602539, "id": "MD_7751554123220345552460442", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -2.410928726196289, "mu": 2.5411999225616455, "r2": 1288.3292236328125, "zpve": 1.7099907398223877, "hash": "7751554123220345552460442135394396930148738828564439926488396265539338076701088793379338813431569917030274565938550446477459268507107810704428270582503548"}

PO_1000407216736440876942091

10004072167364408769420911484649003161692303979191018209893235247768577056566274514901225921593895320070066305758782567462690704167792877453250032454257718

2025-04-16T21:22:14

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.283188

null

CO_7456748401193303476364437

7456748401193303476364437336317896943600722223509640795734207472509506179734735584965115445758678759232917768728506389417406868962452635970789431044961441

1869859254451884052966739990511568156103106503351731933420015022668533652226394981830133698947337075598965357157734244809504374080449250172343269790252532

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.33069050312042236, 1.498862862586975, 0.019680634140968323 ], [ 0.5307735204696655, -0.004647564608603716, -0.044884562492370605 ], [ 0.31498390436172485, -0.543724000453949, 1.2591596841812134 ], [ 0.4904266595840454, -1.9325677156448364, 1.3062056303024292 ], [ 1.8501980304718018, -2.3949944972991943, 1.7796740531921387 ], [ 2.8010435104370117, -1.4106616973876953, 2.063443660736084 ], [ 0.6329027414321899, -2.5533721446990967, 2.6765987873077393 ], [ 0.48289424180984497, -1.748000979423523, 3.952073335647583 ], [ 1.301657795906067, -2.337631940841675, 5.106236457824707 ], [ 1.0496987104415894, 1.959101676940918, 0.7040075659751892 ], [ 0.46777424216270447, 1.9414210319519043, -0.9713128209114075 ], [ -0.6769396662712097, 1.7372077703475952, 0.3713083267211914 ], [ -0.18145281076431274, -0.4613112807273865, -0.749542236328125 ], [ 1.543197751045227, -0.25591206550598145, -0.3935425877571106 ], [ -0.043776482343673706, -2.4750568866729736, 0.5262473225593567 ], [ 2.3105995655059814, -3.277480125427246, 1.3467140197753906 ], [ 2.341108798980713, -0.5638343691825867, 1.9894440174102783 ], [ 0.24597036838531494, -3.5685253143310547, 2.743246555328369 ], [ 0.7863673567771912, -0.7125518321990967, 3.777095079421997 ], [ -0.5788186192512512, -1.7068389654159546, 4.225167274475098 ], [ 1.1604862213134766, -1.7606512308120728, 6.0257697105407715 ], [ 1.0085259675979614, -3.3728039264678955, 5.314266204833984 ], [ 2.3672735691070557, -2.3326969146728516, 4.859288692474365 ] ]

[ true, true, true ]

C7H14O2

A14B7C2

[ "C", "H", "O" ]

[ 0.30434782608695654, 0.6086956521739131, 0.08695652173913043 ]

[ 6, 6, 8, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_117808__117808" ]

null

data/MD/8043/MD_9945023778243226812458043.json

null

{"Cv": 38.78900146484375, "H": -92.09690856933594, "U": -91.53140258789062, "U0": -90.93645477294922, "alpha": 83.20999908447266, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.953887939453125, "homo": -6.138888835906982, "id": "MD_9945023778243226812458043", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.8122782707214355, "mu": 1.8792999982833862, "r2": 1576.0404052734375, "zpve": 5.5399932861328125, "hash": "9945023778243226812458043885017547138681129082497714793406185207152613227859836435224624559562700264255003478601395010669688949933118148342957348287735599"}

PO_1000443190244818489633785

1000443190244818489633785240991052477822809027922397969899668336056327281936311699170874611559725442174646515471582727931204859873258123853762940054354332

2025-04-16T15:41:55

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.508667

null

CO_8788054733481756703606430

8788054733481756703606430446297823275439694931809885483628102056331465104136390814482863512769031366315284019764947167812031752880005557090850749403469437

11799161839120417062614981378132500825407416620413865414586228747214250880874924291495775734830108580004525282571472026359305832772344370720903524542591002

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.045164525508880615, 1.453066110610962, -0.0436389297246933 ], [ 0.04615510627627373, 0.05284292250871658, 0.14910604059696198 ], [ -1.3685005903244019, -0.5430098176002502, 0.028871146962046623 ], [ -2.1769561767578125, 0.08263000845909119, 1.079063057899475 ], [ -2.7377662658691406, 0.6332020163536072, 1.9286519289016724 ], [ -2.063244104385376, -0.6851018071174622, -1.3783364295959473 ], [ -1.1090705394744873, -1.8800736665725708, -1.6699986457824707 ], [ -1.5955350399017334, -2.0845913887023926, -0.20453695952892303 ], [ -3.0199074745178223, -1.7287712097167969, -0.7275152206420898 ], [ -0.4441335201263428, 1.8553802967071533, 0.6837018132209778 ], [ 0.706673264503479, -0.3534092605113983, -0.6174836754798889 ], [ 0.4654531180858612, -0.22461587190628052, 1.1280730962753296 ], [ -2.3235692977905273, 0.14123451709747314, -2.0381736755371094 ], [ -1.4845268726348877, -2.609910011291504, -2.3899335861206055 ], [ -0.05471722409129143, -1.6744978427886963, -1.8474212884902954 ], [ -1.3204809427261353, -2.8793094158172607, 0.4891219437122345 ], [ -3.7436511516571045, -1.3603496551513672, 0.0009825249435380101 ], [ -3.4683542251586914, -2.453679323196411, -1.4092671871185303 ] ]

[ true, true, true ]

C7H9NO

A9B7CD

[ "C", "H", "N", "O" ]

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

[ 8, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_101005__101005" ]

null

data/MD/5497/MD_1213216461708322913055497.json

null

{"Cv": 31.065000534057617, "H": -77.72611236572266, "U": -77.28917694091797, "U0": -76.81480407714844, "alpha": 76.4000015258789, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.152531623840332, "homo": -7.591976642608643, "id": "MD_1213216461708322913055497", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.5632756948471069, "mu": 3.4103000164031982, "r2": 1079.6455078125, "zpve": 4.046061038970947, "hash": "12132164617083229130554970835068228869242635530842824781265407633547930805199531742534651207462661959719538108517731503085932330361602131444571970766848739"}

PO_1000413707794978854331355

10004137077949788543313559490430319937864967600765490771535262619108675508079784501024517767924013740115498405977937857392485309298339734081620595472054788

2025-04-16T17:30:38

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-80.029121

null

CO_1193464832288395678177453

11934648322883956781774534519233993338750672005821919939566174149113437924987628191200545320681861451104880565653079199359880050685629727542154249928452769

10011373876841129776671444322509983439711686057051561594397564311856003905124146449858727490191666188686164750084301428687019640314718573930283695053791485

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.15182065963745117, 1.5647517442703247, 0.1188725084066391 ], [ -0.16939643025398254, 0.06396026909351349, 0.2535144090652466 ], [ 0.9993425011634827, -0.6471054553985596, -0.1866510510444641 ], [ 0.673064649105072, -0.6699188947677612, 1.2086386680603027 ], [ 1.6391961574554443, -0.01309761218726635, 2.1983370780944824 ], [ 1.959629774093628, -1.1209214925765991, 3.2245776653289795 ], [ 0.669848620891571, -1.956692099571228, 3.2617123126983643 ], [ 0.25141003727912903, -2.0283429622650146, 1.7831227779388428 ], [ -1.1303176879882812, -2.2599704265594482, 1.5639872550964355 ], [ 0.8003020286560059, 1.9871630668640137, 0.4486181139945984 ], [ -0.31029507517814636, 1.8548204898834229, -0.9251603484153748 ], [ -0.9573445916175842, 2.0097432136535645, 0.713659405708313 ], [ -1.1011773347854614, -0.41967135667800903, -0.03634578734636307 ], [ 2.522057056427002, 0.37523946166038513, 1.685945987701416 ], [ 1.1493760347366333, 0.8307222127914429, 2.698594093322754 ], [ 2.7928342819213867, -1.7369227409362793, 2.866347074508667 ], [ 2.2456552982330322, -0.727732241153717, 4.203305244445801 ], [ 0.7983161807060242, -2.9424970149993896, 3.7188684940338135 ], [ -0.11623483151197433, -1.4284743070602417, 3.815021276473999 ], [ 0.8521777391433716, -2.7931487560272217, 1.2659276723861694 ], [ -1.310573697090149, -3.1860785484313965, 1.7506282329559326 ] ]

[ true, true, true ]

C7H12O2

A12B7C2

[ "C", "H", "O" ]

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809523 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_86393__86393" ]

null

data/MD/5185/MD_6359065353817612556505185.json

null

{"Cv": 34.95399856567383, "H": -87.24214935302734, "U": -86.72810363769531, "U0": -86.16844940185547, "alpha": 78.44000244140625, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.343010902404785, "homo": -6.664068222045898, "id": "MD_6359065353817612556505185", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.6762213706970215, "mu": 1.964900016784668, "r2": 1211.4940185546875, "zpve": 4.952336311340332, "hash": "6359065353817612556505185244696147672655586199480251254498887160439457382931777129124946738278639200191519047663817374461714419966345276717752424970399669"}

PO_1000425137111571310136691

10004251371115713101366910506587328688451974322937790457104769060625606223723665145254143523468971643004062044058041627212389783110551842945051348306424391

2025-04-16T21:57:13

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.708176

null

CO_7754943110516986156218458

7754943110516986156218458305062632578465279810621892430002848419611896734580616840279763043383984951156065897667454651818250467020877909009114618254099649

1586559489685160097522717628947190112193496808916573758254470584714666958675057476103060582186879444287672580560657334985401776666936826993029220250715168

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.07572030276060104, 1.4175808429718018, -0.015396758913993835 ], [ -0.026670828461647034, -0.026916541159152985, -0.08428822457790375 ], [ -1.183617115020752, -0.8571621179580688, 0.1510118842124939 ], [ -0.5421877503395081, -2.264719009399414, 0.026535239070653915 ], [ 0.8560929298400879, -2.0573298931121826, 0.23104633390903473 ], [ 1.1467629671096802, -0.7134201526641846, 0.10605794936418533 ], [ 2.2633349895477295, -0.2841126620769501, 0.15162639319896698 ], [ -1.062596082687378, -3.22715425491333, 0.9997507333755493 ], [ -1.510805368423462, -3.980457067489624, 1.7510995864868164 ], [ 0.945444643497467, 1.7874451875686646, -0.11603418737649918 ], [ -0.6903077960014343, 1.8219616413116455, -0.82602858543396 ], [ -0.4881349503993988, 1.7606407403945923, 0.9428402185440063 ], [ -1.6171374320983887, -0.6935001611709595, 1.147498607635498 ], [ -1.967590570449829, -0.7061232924461365, -0.5968917608261108 ], [ -0.6916260719299316, -2.6712377071380615, -0.9806913733482361 ] ]

[ true, true, true ]

C5H6N2O2

A6B5C2D2

[ "C", "H", "N", "O" ]

[ 0.3333333333333333, 0.4, 0.13333333333333333, 0.13333333333333333 ]

[ 6, 7, 6, 6, 8, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1 ]

15

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_85084__85084" ]

null

data/MD/8920/MD_8713983709535989832508920.json

null

{"Cv": 29.07699966430664, "H": -67.85260009765625, "U": -67.49280548095703, "U0": -67.14208221435547, "alpha": 67.12999725341797, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.042306900024414, "homo": -7.325304985046387, "id": "MD_8713983709535989832508920", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.2829984128475189, "mu": 5.0655999183654785, "r2": 1202.5928955078125, "zpve": 3.0846011638641357, "hash": "8713983709535989832508920785096583918883821441917602714451691372711995129947442467222227829252328807022460893899922357393106123805390292527081004717311746"}

PO_1000481163108781926020479

10004811631087819260204790146933520504436357520526589289180204076562754500901291955177172115743911896485745827098491557024922098959952991329135406428472233

2025-04-16T16:20:54

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.937477

null

CO_7573591526637422612945341

7573591526637422612945341472894981901448432965831218256717978453610075993246845012561471913754295571336170410849966362994243502478604507232708723885018124

8361897723389759585554698672247309724107966805547623503118623237355563008842323388691055466328805337996533864302765142897872450747664243012450761290413811

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.06648357212543488, -0.04594771936535835, 0.003254553070291877 ], [ -0.008740058168768883, 1.1629849672317505, 0.008958480320870876 ], [ -1.2387824058532715, 2.1093978881835938, 0.032366298139095306 ], [ -0.6821280717849731, 3.5503711700439453, 0.03162585571408272 ], [ 0.7657889127731323, 3.345151424407959, 0.009527693502604961 ], [ 1.8499871492385864, 4.152529239654541, -0.001896776957437396 ], [ 2.9801759719848633, 3.335955858230591, -0.02281200885772705 ], [ 2.547463893890381, 1.9944065809249878, -0.023884454742074013 ], [ 1.1592928171157837, 2.026132583618164, -0.003414838807657361 ], [ -1.865492343902588, 1.902740716934204, -0.8389055728912354 ], [ -1.8390394449234009, 1.8934779167175293, 0.9198771119117737 ], [ -0.9969888925552368, 4.123490810394287, -0.8457763195037842 ], [ -0.9712589979171753, 4.114510536193848, 0.9235769510269165 ], [ 1.7595185041427612, 5.2276763916015625, 0.005289686378091574 ], [ 4.0012526512146, 3.6866252422332764, -0.035756319761276245 ], [ 3.159406900405884, 1.1064966917037964, -0.03767501190304756 ] ]

[ true, true, true ]

C7H7NO

A7B7CD

[ "C", "H", "N", "O" ]

[ 0.4375, 0.4375, 0.0625, 0.0625 ]

[ 8, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

16

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_24677__24677" ]

null

data/MD/7918/MD_4312487687350516501867918.json

null

{"Cv": 26.66699981689453, "H": -75.50310516357422, "U": -75.11763000488281, "U0": -74.68934631347656, "alpha": 80.11000061035156, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.2164225578308105, "homo": -6.1252827644348145, "id": "MD_4312487687350516501867918", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.9115814566612244, "mu": 4.179999828338623, "r2": 1033.8773193359375, "zpve": 3.4766082763671875, "hash": "4312487687350516501867918564826086807868842616035103994115483819738635207069403846301292210827919028540954807941609614687700184652754709494212108298740735"}

PO_1000551374357433609728618

10005513743574336097286189138069413986980914484761743963040577267935681503018145664744741318926687535563574657733775338985310140521174187137739476536978728

2025-04-16T18:22:24

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-60.214497

null

CO_9869243612047969026766916

9869243612047969026766916321208308435184442570736488646683847167456689352413081920555972581455367662814633554658701421278334269642996151201561839626204713

704113599831573290862820673177243109611057271224475153126231097773307673394002655381916998417711004603381517848210410145707007391256376416506124060149864

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.14649055898189545, 1.3355904817581177, 0.0047691925428807735 ], [ -0.05691909044981003, -0.039754852652549744, -0.0038886491674929857 ], [ -1.0679829120635986, -0.8815401792526245, -0.12366008758544922 ], [ -0.46472257375717163, -2.105056047439575, 0.01359875313937664 ], [ -1.2298208475112915, -3.384323835372925, -0.078655906021595 ], [ -1.8652273416519165, -3.584327220916748, -1.4498560428619385 ], [ -1.9489281177520752, -4.648289203643799, -2.0037240982055664 ], [ 0.8408191800117493, -2.0722227096557617, 0.19664639234542847 ], [ 1.0917103290557861, -0.7243696451187134, 0.18776066601276398 ], [ 0.6136106252670288, 1.825044870376587, -0.4462079703807831 ], [ -1.047502040863037, 1.6510686874389648, -0.32666245102882385 ], [ -0.5950083136558533, -4.240411281585693, 0.1542402058839798 ], [ -2.0584042072296143, -3.358062505722046, 0.6435815095901489 ], [ -2.2708866596221924, -2.6540186405181885, -1.903255581855774 ], [ 2.0201797485351562, -0.3860955238342285, 0.3747245669364929 ] ]

[ true, true, true ]

C4H6N4O

A6B4C4D

[ "C", "H", "N", "O" ]

[ 0.26666666666666666, 0.4, 0.26666666666666666, 0.06666666666666667 ]

[ 7, 6, 7, 6, 6, 6, 8, 7, 7, 1, 1, 1, 1, 1, 1 ]

15

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_127298__127298" ]

null

data/MD/3451/MD_9150341637139273676843451.json

null

{"Cv": 30.12700080871582, "H": -65.35162353515625, "U": -64.99183654785156, "U0": -64.64546203613281, "alpha": 68.56999969482422, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.749765872955322, "homo": -6.2096381187438965, "id": "MD_9150341637139273676843451", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.45987242460250854, "mu": 5.625800132751465, "r2": 1387.4490966796875, "zpve": 3.0872950553894043, "hash": "915034163713927367684345178347070084898333341576264915925630906053571247558801383946200074469493814752195826815644547224083987623319574012995696176068765"}

PO_1000526919305200803447684

10005269193052008034476848927918977630239282623581963966104918166951499877221380427366030605168462534452546196965468724452406698020317810599706773463953971

2025-04-16T21:51:00

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.73423

null

CO_3123386684548639581421048

312338668454863958142104853820081735455446788336400626645085652327499414119009194151356346978554935848972022905267325964201224991886351355519457237202770

5068092488860771214606276769003677907339971647391998015187037098327204703958847523912146839822280689242134445801836978771161462100061617368929543252194378

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.5714623332023621, 0.8252606391906738, 1.579336166381836 ], [ 0.4044826626777649, -0.25416210293769836, 0.5330731272697449 ], [ 0.08283987641334534, 0.017954256385564804, -0.8993881344795227 ], [ -0.1133691668510437, 1.4046403169631958, -1.4706178903579712 ], [ 1.4724435806274414, -0.5432061553001404, -0.5398231744766235 ], [ 2.7010304927825928, 0.27650585770606995, -0.6599844098091125 ], [ 2.7776196002960205, 1.4755122661590576, -0.44934120774269104 ], [ 3.884727716445923, -0.47090041637420654, -1.0676366090774536 ], [ 4.862771034240723, -1.087154746055603, -1.404189944267273 ], [ 1.108025074005127, 1.692443609237671, 1.1954678297042847 ], [ -0.41014429926872253, 1.150712251663208, 1.9414118528366089 ], [ 1.1306911706924438, 0.44117262959480286, 2.438849687576294 ], [ -0.02459302544593811, -1.1724849939346313, 0.9273019433021545 ], [ -0.5414578318595886, -0.7352058291435242, -1.3746159076690674 ], [ 0.6001644134521484, 2.122110605239868, -1.066430687904358 ], [ 0.008520172908902168, 1.3905223608016968, -2.558720827102661 ], [ -1.1279675960540771, 1.7580238580703735, -1.255491852760315 ], [ 1.6317942142486572, -1.589476466178894, -0.7743569016456604 ], [ 5.735793113708496, -1.6161680221557617, -1.700454592704773 ] ]

[ true, true, true ]

C8H10O

A10B8C

[ "C", "H", "O" ]

[ 0.42105263157894735, 0.5263157894736842, 0.05263157894736842 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

19

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_74892__74892" ]

null

data/MD/6803/MD_3466338470370984859876803.json

null

{"Cv": 36.095001220703125, "H": -83.18599700927734, "U": -82.72335052490234, "U0": -82.25961303710938, "alpha": 86.06999969482422, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.477652072906494, "homo": -6.9661149978637695, "id": "MD_3466338470370984859876803", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.4911839962005615, "mu": 2.5927999019622803, "r2": 1302.8201904296875, "zpve": 4.258500099182129, "hash": "3466338470370984859876803996214069154965745969799102788707007165578156608937850785437910323022599041216763904096647095252749451067758604189584091738770337"}

PO_1000575127422416245860437

10005751274224162458604373524564948764059521897372130477373285461935372764282667402003366569312010405650587843721183583918586024234838112082666759505155961

2025-04-16T17:11:08

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-73.665932

null

CO_1118476025770872403835900

11184760257708724038359008630623189721071335016402953606058991507009633704472947395506274544536325650105273911302560214586071979058587078152568799134268510

12971425130777619768801097770379604485890678571260575682094854184602309761735670069060876792160060629573132118896094683628341410358802512504544516308812172

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.2693828046321869, 1.4269510507583618, 0.030292440205812454 ], [ -0.2724766731262207, 0.18265223503112793, -0.39072176814079285 ], [ 0.5653890371322632, -0.5122089385986328, -1.2599842548370361 ], [ 1.7704124450683594, -1.2554184198379517, -0.6493918299674988 ], [ 2.732886552810669, -0.9908801913261414, 0.0009376354282721877 ], [ 1.3663759231567383, -2.4792842864990234, -1.0977314710617065 ], [ 0.0910818874835968, -1.9378045797348022, -1.6506028175354004 ], [ -1.0851478576660156, -2.471888780593872, -0.8555454015731812 ], [ 0.011581283062696457, -2.229581117630005, -3.137380599975586 ], [ 1.217563271522522, 1.2910603284835815, 0.5631064772605896 ], [ 0.43608182668685913, 2.095546245574951, -0.8276824355125427 ], [ -0.46527576446533203, 1.879155158996582, 0.6991006135940552 ], [ 0.8559833765029907, 0.10336608439683914, -2.1257076263427734 ], [ -0.9731201529502869, -2.250120162963867, 0.20681411027908325 ], [ -2.0137875080108643, -2.009688138961792, -1.2024524211883545 ], [ -1.1627442836761475, -3.5548624992370605, -0.9883105158805847 ], [ -0.06209339201450348, -3.3067786693573, -3.313163995742798 ], [ -0.8731517195701599, -1.7508550882339478, -3.5688014030456543 ], [ 0.8978164792060852, -1.8572661876678467, -3.6590864658355713 ] ]

[ true, true, true ]

C6H10O3

A10B6C3

[ "C", "H", "O" ]

[ 0.3157894736842105, 0.5263157894736842, 0.15789473684210525 ]

[ 6, 8, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

19

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_107375__107375" ]

null

data/MD/0882/MD_7096543534374301763640882.json

null

{"Cv": 35.1870002746582, "H": -80.14433288574219, "U": -79.68168640136719, "U0": -79.2166748046875, "alpha": 72.22000122070312, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.843663692474365, "homo": -6.770192623138428, "id": "MD_7096543534374301763640882", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.07074960321187973, "mu": 3.5669000148773193, "r2": 1196.42333984375, "zpve": 4.251860618591309, "hash": "7096543534374301763640882711043116569733836825066294401665681209016250451431618511134635986953844446105260363935106873786453188557670236588257040745114920"}

PO_1000599721782164982130602

10005997217821649821306029668115303561973957207513099860024143192910424561185519297509344425734352447824061867639981055461628722066138795568710218932656458

2025-04-16T20:08:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.925499

null

CO_2661971157481943725288021

266197115748194372528802125216921912506351090972514679539369477029932434093148844735131990050352154140722166598671228708876126715557199319595109807450688

5025566751551158656714841174423684860467106022407357804131972897123471623422739534812191912865075996861681311085324000075547631100790198582917967382779852

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.23042170703411102, 1.3221156597137451, 0.15019591152668 ], [ 0.04851718246936798, -0.0820506289601326, 0.23798617720603943 ], [ -1.327118992805481, -0.5319145917892456, -0.267242431640625 ], [ -1.4750478267669678, -2.036691665649414, -0.19904384016990662 ], [ -2.0794577598571777, -2.6931278705596924, 1.0165258646011353 ], [ -2.5935816764831543, -1.8669899702072144, 2.018327236175537 ], [ -2.819075107574463, -2.754047155380249, -0.3031225800514221 ], [ -4.138764381408691, -2.018134832382202, -0.40959644317626953 ], [ -5.038092613220215, -2.357121706008911, 0.6613508462905884 ], [ -0.3932590186595917, 1.7338893413543701, 0.7567234039306641 ], [ 0.8390480279922485, -0.5208171010017395, -0.38160577416419983 ], [ 0.19925783574581146, -0.4462171196937561, 1.2656186819076538 ], [ -2.0914156436920166, -0.058378878980875015, 0.35753580927848816 ], [ -1.4614596366882324, -0.16715705394744873, -1.2927261590957642 ], [ -0.651639997959137, -2.581857919692993, -0.6555752158164978 ], [ -1.61995267868042, -3.6094632148742676, 1.3860770463943481 ], [ -3.553976058959961, -1.994163155555725, 2.012416124343872 ], [ -2.797471523284912, -3.712063789367676, -0.8171963095664978 ], [ -4.009857177734375, -0.9376969933509827, -0.33054402470588684 ], [ -4.613226890563965, -2.2177646160125732, -1.379588007926941 ], [ -5.192086219787598, -3.307156562805176, 0.6224046945571899 ] ]

[ true, true, true ]

C6H12O3

C2H4O

A4B2C

[ "C", "H", "O" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ 8, 6, 6, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

21

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_117819__117819" ]

null

data/MD/3816/MD_4094958957450757954703816.json

null

{"Cv": 37.15700149536133, "H": -84.06745147705078, "U": -83.55340576171875, "U0": -83.02149963378906, "alpha": 75.05999755859375, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.228723526000977, "homo": -6.783798694610596, "id": "MD_4094958957450757954703816", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.4476457834243774, "mu": 3.080899953842163, "r2": 1580.57275390625, "zpve": 4.944934844970703, "hash": "4094958957450757954703816506564200125985146079980779570167009123112835972508496755620687696083215213296633907106931272326747573094443839140472333967098278"}

PO_1000595210203253958352664

10005952102032539583526644518178301554293672346022603534797053440693748932546097002115312092214929624003323551281496789752428402246787290184248900233133492

2025-04-16T21:14:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.129349

null

CO_1032424321022409568615928

10324243210224095686159282176256632688982876441430093637599899004052729508812976509097369978094757666335527593588995483661888109439471327197113697994009070

11089657020421228373142836333920650424736004447327143640263720760523468366428219797054938458945003535802504673271579285589934752031122579595809476375020961

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.09217511862516403, 1.2275633811950684, 0.3368200957775116 ], [ -0.19394531846046448, -0.17423492670059204, 0.4287096858024597 ], [ -1.333726406097412, -0.5710175037384033, -0.16837142407894135 ], [ -2.081890106201172, 0.17744241654872894, -0.7484613656997681 ], [ -1.5324159860610962, -2.0633106231689453, -0.02037104032933712 ], [ -2.8965797424316406, -2.5080442428588867, -0.5596402287483215 ], [ -3.0725932121276855, -3.953028440475464, -0.5095117688179016 ], [ -3.3054208755493164, -4.611880302429199, 0.6537848114967346 ], [ -3.3634755611419678, -4.082463264465332, 1.744871973991394 ], [ 1.0341153144836426, 1.3728944063186646, 0.865540087223053 ], [ 0.1878013014793396, 1.534804105758667, -0.707750678062439 ], [ -0.703106164932251, 1.814367651939392, 0.8031499981880188 ], [ -0.7176850438117981, -2.573500633239746, -0.5481393933296204 ], [ -1.4388189315795898, -2.3388888835906982, 1.0336531400680542 ], [ -3.6878371238708496, -2.038219451904297, 0.03054903820157051 ], [ -3.0210883617401123, -2.179274797439575, -1.592873215675354 ], [ -3.0335094928741455, -4.48444938659668, -1.3635197877883911 ], [ -3.441054582595825, -5.700961589813232, 0.49853867292404175 ] ]

[ true, true, true ]

C5H9NO3

A9B5C3D

[ "C", "H", "N", "O" ]

[ 0.2777777777777778, 0.5, 0.05555555555555555, 0.16666666666666666 ]

[ 6, 8, 6, 8, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_97471__97471" ]

null

data/MD/8331/MD_6446008643151032826718331.json

null

{"Cv": 34.435001373291016, "H": -76.16510772705078, "U": -75.7281723022461, "U0": -75.31803894042969, "alpha": 70.22000122070312, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.295372486114502, "homo": -6.928019046783447, "id": "MD_6446008643151032826718331", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.3673537075519562, "mu": 3.299999952316284, "r2": 1764.5362548828125, "zpve": 3.9650797843933105, "hash": "6446008643151032826718331059448379008740887754450650294007455905576792111650296394906729191429232350181708040031090787934189089514862959574700210757603028"}

PO_1000544911399026428462060

10005449113990264284620606944706406718396434696136372219134952511775175538518694659991011451438672537557176589781054503990960468768494632420508834599138735

2025-04-16T21:37:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-90.145905

null

CO_6437971103353595076836644

643797110335359507683664436340724351412292462887839859332703764961478375633451061694498078101124716337637819587644509700393641572794592322171698020788796

6589574991358627151107504750011739923217704181604035801046280586740293413171240389532276736479631120983197317137921344335747571994700742650911587726940549

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ 0.003977240528911352, 1.546085238456726, -0.12151574343442917 ], [ 1.3988646268844604, 2.155470132827759, 0.17516079545021057 ], [ 2.332848072052002, 1.1520191431045532, 0.8955491781234741 ], [ 1.5338566303253174, 0.4085008502006531, 1.9862911701202393 ], [ 0.3953615725040436, -0.45149344205856323, 1.379207730293274 ], [ -0.011259031482040882, 0.009443320333957672, -0.04134128987789154 ], [ 0.8461896181106567, -0.6661744117736816, -1.1331137418746948 ], [ 2.3393542766571045, -0.5704593062400818, -0.9609310030937195 ], [ 2.9873085021972656, 0.19263406097888947, -0.08113797008991241 ], [ -0.7241918444633484, 1.9264954328536987, 0.6054386496543884 ], [ -0.35281047224998474, 1.8721123933792114, -1.1049364805221558 ], [ 1.8793301582336426, 2.4841792583465576, -0.7511997818946838 ], [ 1.2819323539733887, 3.048912525177002, 0.7996890544891357 ], [ 3.1295313835144043, 1.7227349281311035, 1.3846380710601807 ], [ 2.2013511657714844, -0.2177702933549881, 2.586956739425659 ], [ 1.1149015426635742, 1.1577359437942505, 2.670069456100464 ], [ 0.6970024108886719, -1.5036143064498901, 1.341213345527649 ], [ -0.47880539298057556, -0.4082353711128235, 2.0384039878845215 ], [ -1.0428533554077148, -0.3173131048679352, -0.22078290581703186 ], [ 0.5782604813575745, -1.732343316078186, -1.172787070274353 ], [ 0.5626779198646545, -0.26851293444633484, -2.120410680770874 ], [ 2.922673225402832, -1.206801414489746, -1.6249325275421143 ], [ 4.073840618133545, 0.14448022842407227, -0.0567193478345871 ] ]

[ true, true, true ]

C9H14

A14B9

[ "C", "H" ]

[ 0.391304347826087, 0.6086956521739131 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

23

2

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_40767__40767" ]

null

data/MD/2364/MD_8623442973177513322942364.json

null

{"Cv": 31.493999481201172, "H": -98.1518783569336, "U": -97.58637237548828, "U0": -96.90534973144531, "alpha": 88.38999938964844, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.107614040374756, "homo": -6.266782283782959, "id": "MD_8623442973177513322942364", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.8381106853485107, "mu": 0.26339998841285706, "r2": 1016.2880859375, "zpve": 5.746255397796631, "hash": "8623442973177513322942364668761336843461759800728900731460966191584600885705895776662589897025269936714538167642546686355748640043088913131003515117494672"}

PO_1000507422041367499076830

10005074220413674990768304070098729639096795003141892014738555492108412114925000967911735986129161055909000263125575183536514462340576585016832867959690487

2025-04-16T18:52:57

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.774517

null

CO_1002255654886720973552463

10022556548867209735524638088649816657487546897644159001043594051330248295056281808943836456995892170492985993697623467118303970672851306226462164942098207

9041616894751982843157970358868001387006954368471869016419818764881206557230663513937614194531116006899886132321052614442938481163919003480380810658346792

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.22921070456504822, 0.014218560419976711, -0.16861091554164886 ], [ -0.047237951308488846, 1.1770974397659302, 0.07000364363193512 ], [ 1.2724605798721313, 1.9071446657180786, -0.0519750714302063 ], [ 2.3824656009674072, 1.0512762069702148, -0.24239179491996765 ], [ 3.020824909210205, 1.5613104104995728, -1.448098063468933 ], [ 2.8087432384490967, 2.9522628784179688, -1.355393648147583 ], [ 1.3789266347885132, 2.858630895614624, -1.3250112533569336 ], [ 1.081712007522583, 1.979095220565796, -2.529125213623047 ], [ 2.1273722648620605, 1.1548771858215332, -2.6123552322387695 ], [ -0.8755567073822021, 1.8410007953643799, 0.4168015122413635 ], [ 1.4150431156158447, 2.5240070819854736, 0.8471307754516602 ], [ 4.074743747711182, 1.2964460849761963, -1.436464786529541 ], [ 0.9093068242073059, 3.8351593017578125, -1.2382807731628418 ], [ 0.1519087255001068, 1.9607024192810059, -3.079251766204834 ], [ 2.2753241062164307, 0.29468488693237305, -3.248514175415039 ] ]

[ true, true, true ]

C6H6O3

C2H2O

A2B2C

[ "C", "H", "O" ]

[ 0.4, 0.4, 0.2 ]

[ 8, 6, 6, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

15

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_49132__49132" ]

null

data/MD/8962/MD_6583650369785180943068962.json

null

{"Cv": 26.295000076293945, "H": -68.00312805175781, "U": -67.64337158203125, "U0": -67.25092315673828, "alpha": 64.41000366210938, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.000110626220703, "homo": -6.835500240325928, "id": "MD_6583650369785180943068962", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.8353895545005798, "mu": 2.285599946975708, "r2": 894.8378295898438, "zpve": 3.0696074962615967, "hash": "6583650369785180943068962717459240468351081652027575738509587499093723062817764962915408145424116835074924014751221700094589601005952791327436785201975372"}

PO_1000527239227943457421876

10005272392279434574218760866995060488129786620604160893522744308099723303014801748667922911270935315103852279701509333468990816092902305117943780083855279

2025-04-16T19:57:46

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.925453

null

CO_8277984542786620295188864

8277984542786620295188864690680645921770225185444855238302769834617399670656209630572212601521307098341889048725705188857076855545394904560001393919079134

5085755709170218194890351361826963898561515799713504723500894407451301076037050469379915926213253546250252384437251326627519954990151112602099203959898323

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.4045632481575012, 1.451344609260559, 0.012387057766318321 ], [ 0.03359653800725937, -0.0352308414876461, -0.03732997179031372 ], [ 0.8241803646087646, -0.34246376156806946, -1.2865849733352661 ], [ 2.146116256713867, -0.5076577663421631, -1.3114107847213745 ], [ 2.973736047744751, -0.3676481246948242, -0.0863657295703888 ], [ 2.8576724529266357, 0.9249934554100037, 0.6180517673492432 ], [ 2.272707223892212, -0.2891196310520172, 1.2369139194488525 ], [ 0.7799428701400757, -0.4004000127315521, 1.2470401525497437 ], [ 0.19458089768886566, -0.8071851134300232, 2.226919174194336 ], [ 0.47031620144844055, 2.103318214416504, 0.05001471936702728 ], [ -0.9902583956718445, 1.7011804580688477, -0.877617359161377 ], [ -1.0257627964019775, 1.628833293914795, 0.8948709964752197 ], [ -0.8769974708557129, -0.6454561352729797, -0.02463238313794136 ], [ 0.2523876428604126, -0.40396586060523987, -2.2094626426696777 ], [ 2.662142038345337, -0.7206144332885742, -2.2427074909210205 ], [ 3.9497597217559814, -0.8451752066612244, -0.09330479055643082 ], [ 3.728050708770752, 1.1386321783065796, 1.1005401611328125 ], [ 2.7503299713134766, -0.706481397151947, 2.1181700229644775 ] ]

[ true, true, true ]

C7H9NO

A9B7CD

[ "C", "H", "N", "O" ]

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

[ 6, 6, 6, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

18

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_82904__82904" ]

null

data/MD/6331/MD_1333370483271210951616331.json

null

{"Cv": 30.607999801635742, "H": -79.15922546386719, "U": -78.72229766845703, "U0": -78.2427749633789, "alpha": 77.33000183105469, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.6708526611328125, "homo": -6.264060974121094, "id": "MD_1333370483271210951616331", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.5959293246269226, "mu": 2.827500104904175, "r2": 1016.7998046875, "zpve": 4.056210994720459, "hash": "13333704832712109516163319196232166486888581228863054417758073976662552499289763791569081337740393372383351019770715838728241356869238600722909375002454088"}

PO_1000574328736303154046507

10005743287363031540465071635832796898582455787793373186017006058616995719370274754521587643006204204601703675167327819504997146115050262846478107846974178

2025-04-16T17:48:35

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-81.379868

null

CO_4655316086157285147522383

4655316086157285147522383784045347472646434471759526387774767390889855740434623648334160335613285025468737309210204560950522756690111938810605944471068384

3277242795405987264365377704903313548585816246902732215350050437500754842557388333376868653946919482359726804669452591635401293842457447671566525429779

[ [ 40, 0, 0 ], [ 0, 40, 0 ], [ 0, 0, 40 ] ]

[ [ -0.30158960819244385, 1.6153851747512817, -0.6536373496055603 ], [ -0.40073469281196594, 0.08887942135334015, -0.7122300267219543 ], [ -1.389246940612793, -0.5459119081497192, 0.2624224126338959 ], [ -1.7334794998168945, 0.11504431068897247, 1.5339094400405884 ], [ -2.627972364425659, 0.16992591321468353, 0.42260462045669556 ], [ -1.5580309629440308, -2.044628143310547, 0.09184727817773819 ], [ -2.4204213619232178, -2.4406118392944336, -1.0917820930480957 ], [ -0.4339820146560669, -2.921797513961792, 0.5157495141029358 ], [ -1.7074618339538574, -2.9349730014801025, 1.2572790384292603 ], [ 0.2934764325618744, 1.988439679145813, -1.4918954372406006 ], [ -1.2949559688568115, 2.067945718765259, -0.7094772458076477 ], [ 0.18098655343055725, 1.9599701166152954, 0.26628535985946655 ], [ -0.6991547346115112, -0.21041184663772583, -1.7244160175323486 ], [ 0.5837616324424744, -0.36378538608551025, -0.5449233651161194 ], [ -2.0923399925231934, -0.4632849097251892, 2.3838109970092773 ], [ -1.2600549459457397, 1.05779230594635, 1.8012044429779053 ], [ -1.976315975189209, -2.1218974590301514, -2.040522336959839 ], [ -2.5437066555023193, -3.525540828704834, -1.1140940189361572 ], [ -3.4086616039276123, -1.9798330068588257, -1.0049521923065186 ], [ -0.21245022118091583, -3.828099489212036, -0.04193085804581642 ], [ 0.43134602904319763, -2.459348440170288, 0.9851031303405762 ], [ -1.5945842266082764, -2.4213571548461914, 2.126437187194824 ] ]

[ true, true, true ]

C7H13NO

A13B7CD

[ "C", "H", "N", "O" ]

[ 0.3181818181818182, 0.5909090909090909, 0.045454545454545456, 0.045454545454545456 ]

[ 6, 6, 6, 6, 8, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

22

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_103013__103013" ]

null

data/MD/2521/MD_1089651608676374836802521.json

null

{"Cv": 37.09199905395508, "H": -88.90711212158203, "U": -88.36731719970703, "U0": -87.78765869140625, "alpha": 81.19999694824219, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.74301815032959, "homo": -6.655905246734619, "id": "MD_1089651608676374836802521", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.087113380432129, "mu": 2.459700107574463, "r2": 1248.364501953125, "zpve": 5.2390899658203125, "hash": "10896516086763748368025218741760939388671770148255297618218327496701344754951395909135059466024243308719292385959148057213256736131949343760128113969312975"}

Datasets:

colabfit
/

JARVIS-QM9-DGL

Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/JARVIS-QM9-DGL

JARVIS -- ColabFit

Cite this dataset Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

Dataset Name

Description

Dataset authors

Publication

Original data link

License

Number of unique molecular configurations

Number of atoms

Elements included

Properties included

Usage

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Collection including colabfit/JARVIS-QM9-DGL

Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2