colabfit/CHON_JCP_2020 · Datasets at Hugging Face

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2025-04-16T21:37:17

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2025-04-16T17:32:46

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2025-04-16T15:43:19

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2025-04-17T17:56:16

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2025-04-16T18:54:58

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2025-04-16T21:56:50

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2025-04-16T16:42:47

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2025-04-16T18:21:17

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2025-04-16T21:29:37

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PO_1014948627102035571298530

10149486271020355712985304965058632938373308096580885114754547209626347171256405229179892792771420642248033500989139188931378660417642430374660000330794596

2025-04-16T16:44:56

DS_3td9plyix4ib_0

1

Gaussian

null

-12,825.8584

[]

null

CO_1508173116276338837847194

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C4H7N3O2

A7B4C3D2

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

[ 0.25, 0.4375, 0.1875, 0.125 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_561" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_1014849734757619887486153

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2025-04-16T18:26:51

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,101.993596

[]

null

CO_1897375133753126918764102

1897375133753126918764102462003758513601428028482254146235185013837829503472777797526967891733342037034987087519805059231285521950250123289287009077104284

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C5H11NO2

A11B5C2D

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

[ 0.2631578947368421, 0.5789473684210527, 0.05263157894736842, 0.10526315789473684 ]

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

19

4

0

[ 0, 0, 0 ]

[ "CHON_800" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_4488186775946298106614284

4488186775946298106614284973967939532425979071445148672228749940430840034813319143015958457289886398414614239593277727532590335493098578669802448336666325

2025-04-16T17:32:29

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,590.103

[]

null

CO_7046056706413643248055205

7046056706413643248055205480358542950728253652348897793045043253595171808917275867579920351693404725716463533974016627598942113960547782127896108800280203

225393346991979660025003702593598603814500388243662777624091243863426603807830014571177528039104113304675704844212600801560217451493161466768057501593138

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[ false, false, false ]

C5H7NO

A7B5CD

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

[ 0.35714285714285715, 0.5, 0.07142857142857142, 0.07142857142857142 ]

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_494" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_4482650911663795092605598

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2025-04-16T21:56:50

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,805.585971

[]

null

CO_5702847582629953785974306

5702847582629953785974306151007508827392789013920854121742676834642661814722446196499559036044111225565565626597966169735455293837439198354942718302017908

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[ [ -0.07068696, -0.0097539, -0.25468082 ], [ -0.03578952, 1.15699305, -0.05491801 ], [ -1.01922706, 2.27602293, 0.2896298 ], [ 0.06285355, 3.23544238, 0.25804268 ], [ 1.07553681, 2.2624072, -0.05666059 ], [ 2.11278764, 2.13790239, 0.96065243 ], [ 2.92539216, 2.01756749, 1.77344746 ], [ -1.78799454, 2.47430563, -0.46614162 ], [ -1.48401399, 2.19294211, 1.27937587 ], [ 1.52894113, 2.43141053, -1.04166946 ] ]

[ false, false, false ]

C4H3NO2

A4B3C2D

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

[ 0.4, 0.3, 0.1, 0.2 ]

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

10

4

0

[ 0, 0, 0 ]

[ "CHON_1135" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_4489920455923693406132480

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2025-04-16T15:18:28

DS_3td9plyix4ib_0

1

Gaussian

null

-11,377.759046

[]

null

CO_1250545676942316966391394

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5255808467206086894206940949994837751903856915160052404941395722662902526265985400773804756869411403823271058060074981056844674586315869259663725708131753

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

[ [ -0.986242, 1.761587, -0.475691 ], [ 0.025153, 1.159118, 0.366905 ], [ -0.24667, -0.121092, 1.091785 ], [ -1.157615, -1.053272, 0.264 ], [ -2.480153, -0.663895, 0.044076 ], [ -0.14155, -0.996091, -0.929222 ], [ 0.764273, -0.080615, -0.090759 ], [ 2.188166, -0.151238, -0.049495 ], [ 3.344146, -0.215304, -0.024966 ], [ -1.536213, 2.418693, 0.070689 ], [ -0.556396, 2.290222, -1.229411 ], [ 0.676486, 1.833742, 0.924423 ], [ -0.024058, -0.226149, 2.14683 ], [ -1.189169, -2.053775, 0.70082 ], [ -2.421618, 0.204884, -0.382075 ], [ 0.319674, -1.961069, -1.143985 ], [ -0.523357, -0.560226, -1.854589 ] ]

[ false, false, false ]

C6H8N2O

A8B6C2D

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

[ 0.35294117647058826, 0.47058823529411764, 0.11764705882352941, 0.058823529411764705 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_2533" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_4491324389390691972635206

449132438939069197263520619740392315612452478130824469845935792822376648808179573496391938848887574593542606526039994739984045018718534713219307310956376

2025-04-16T21:17:22

DS_3td9plyix4ib_0

1

Gaussian

null

-11,814.896646

[]

null

CO_6048435813076802772003288

6048435813076802772003288186406379051812667694030854726651759226792255497125411422352567328204125137838085842024754676122330397411089848241653170755793996

11676037732137103714287111931992075607026294204304868698756770630437591971677873638235763324144636275656497968832047563667706515065007030814986720650848984

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[ [ -2.170871, -1.271848, 0.463278 ], [ -1.315319, -0.39126, -0.439896 ], [ -1.586067, 1.005754, -0.151624 ], [ -0.40075, 1.792719, 0.072391 ], [ 0.687403, 0.772987, 0.072029 ], [ 1.997424, 0.677048, 0.256178 ], [ 2.201392, -0.631663, 0.059119 ], [ 1.132964, -1.382574, -0.234605 ], [ 0.160859, -0.479776, -0.225981 ], [ -1.91701, -1.104797, 1.513491 ], [ -3.229212, -1.040661, 0.31708 ], [ -2.005958, -2.327181, 0.224798 ], [ -1.577638, -0.582154, -1.491313 ], [ -0.288121, 2.537686, -0.727805 ], [ -0.504554, 2.330396, 1.02272 ], [ 3.120635, -1.035936, 0.138245 ] ]

[ false, false, false ]

C5H7N3O

A7B5C3D

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

[ 0.3125, 0.4375, 0.1875, 0.0625 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_5163" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_4484867412268545762946800

4484867412268545762946800980591845200470009383237280454228117332303140599659664272614408567665233489366457496295640311403447866476713499349717081194359977

2025-04-16T18:08:07

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,785.082781

[]

null

CO_9463655291699456764401568

9463655291699456764401568077690810288148412591193051528960747180340626515106503367800511563338424654708895100094326484133548524959694849623393381979594568

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[ [ 1.62975997, 2.63249787, 2.54495608 ], [ 1.2744651, 2.94529981, 1.43882225 ], [ 1.48462254, 2.09258365, 0.1962459 ], [ 1.56027901, 2.95359731, -0.97676588 ], [ 1.7586305, 2.32257465, -2.34490593 ], [ 2.22432761, 3.72663525, -2.81014266 ], [ 2.92998542, 3.41668558, -1.46530228 ], [ 3.24315779, 1.99425724, -2.01472581 ], [ 0.74020779, 3.89975029, 1.23406771 ], [ 2.32510412, 1.41065415, 0.38709948 ], [ 0.58227485, 1.47022892, 0.09448671 ], [ 0.99662061, 1.67903166, -2.7885734 ], [ 2.85450888, 3.76706439, -3.69939321 ], [ 1.46694802, 4.50962702, -2.77550272 ], [ 3.5611245, 4.07362733, -0.8646544 ], [ 3.43532849, 1.20229062, -1.29129294 ], [ 3.93940683, 1.9290679, -2.85499572 ] ]

[ false, false, false ]

C6H9NO

A9B6CD

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

[ 0.35294117647058826, 0.5294117647058824, 0.058823529411764705, 0.058823529411764705 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_2602" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_4494773521628372470657808

4494773521628372470657808672379097930055510776347847858678817076201428622277948895858371427633990685629475000917257424747027706625088991641888255093606046

2025-04-16T20:52:01

DS_3td9plyix4ib_0

1

Gaussian

null

-4,580.21649

[]

null

CO_5017107875291901969145418

5017107875291901969145418563954578204367255376420741343351456346138448403490140380464591499580110061838324917968662996424968765126301665731249164996972630

1589402569278772594842281919181641990105866554727959414536787750299500729053935972928430703584847842028836847183579366048804312407733789059841485999848537

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

[ [ 0, 0, 1.182141 ], [ 0, 0, -0.017854 ], [ 0, 0, -1.18209 ], [ 0, 0, -2.239614 ] ]

[ false, false, false ]

CHNO

ABCD

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

[ 0.25, 0.25, 0.25, 0.25 ]

[ 8, 7, 6, 1 ]

4

0

[ 0, 0, 0 ]

[ "CHON_3308" ]

null

data/MD/3492/MD_2464610594995880892303492.json

null

{"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"}

PO_4498008315168827888459816

4498008315168827888459816113146200002631791542565016490667335347437834539094530496378327273355277924565382096679634563768003066426351093287104973118442011

2025-04-16T15:09:29

DS_3td9plyix4ib_0

1

Gaussian

null

-10,941.279293

[]

null

CO_8201587090046466845453635

8201587090046466845453635103470932791972873741182506352832765000171834465674193920781350123195192772973767893486918153020036624125771576877051899211907749

12974668346649535528680673619010558478606493003953758574963271195174016503040597016343853626035478947849826159501733899458756452714913366330841637571504872

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

[ [ -1.285628, -1.09566, 0.958176 ], [ -1.78191, -0.25385, -0.189683 ], [ -1.475022, 1.251358, -0.243335 ], [ -0.134725, 1.626088, 0.241965 ], [ 0.725818, 0.761887, -0.049572 ], [ 2.018465, 0.637158, 0.391685 ], [ 2.018649, -0.783171, 0.001599 ], [ 0.658671, -0.5837, -0.716915 ], [ -0.657837, -1.25471, -0.408413 ], [ -0.71372, -0.605301, 1.738826 ], [ -1.918384, -1.902321, 1.31059 ], [ -2.754037, -0.510668, -0.600121 ], [ -1.616663, 1.611778, -1.27267 ], [ -2.206139, 1.788322, 0.370849 ], [ 2.883008, -1.022005, -0.620899 ], [ 1.991533, -1.416884, 0.891799 ], [ 0.799565, -0.51248, -1.800463 ], [ -0.886261, -2.16325, -0.956285 ] ]

[ false, false, false ]

C7H9NO

A9B7CD

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

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

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

18

4

0

[ 0, 0, 0 ]

[ "CHON_68" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_4504082799444988358055558

4504082799444988358055558970820528009190946896003680549991360433057093341769314204996540432352200442739961924295948325147051291540269862062524773903201471

2025-04-16T16:03:23

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,027.04172

[]

null

CO_1338251133381532022615138

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2025-04-17T18:48:22

DS_3td9plyix4ib_0

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C6H9NO2

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2025-04-17T18:37:27

DS_3td9plyix4ib_0

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PO_1052515962150497783988313

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2025-04-16T20:19:21

DS_3td9plyix4ib_0

1

Octopus

DFT

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null

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PO_1052278326286705049739538

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2025-04-16T17:05:19

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_6771578681679788188795670

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C7H13NO

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null

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null

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PO_1014847571265978925052890

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2025-04-16T21:57:13

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,786.361386

[]

null

CO_6655155233248460108659119

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C6H9NO

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null

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null

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PO_1050968294529278660386634

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2025-04-16T21:56:50

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,856.186004

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null

CO_6071194594157963693248135

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C5H6N2O

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14

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null

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null

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PO_1051608370510875915756363

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2025-04-16T16:29:32

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,709.401253

[]

null

CO_2110270363885328899792405

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C6H5NO

A6B5CD

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null

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PO_1051204957116504230745727

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2025-04-17T17:56:16

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_8809346192175437561224413

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C6H9NO2

A9B6C2D

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null

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PO_1052788164666625248574043

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2025-04-16T15:43:58

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H10N2O

A10B6C2D

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2025-04-16T18:15:45

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,788.080419

[]

null

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C6H9NO

A9B6CD

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17

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0

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null

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null

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PO_1053599778186300513496061

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2025-04-16T21:13:40

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,195.065233

[]

null

CO_4686600980769760283031239

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C3H3N3O2

A3B3C3D2

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11

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0

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1053583745568901222717335

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2025-04-16T17:07:04

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C3H7N3O2

A7B3C3D2

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

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15

4

0

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[ "CHON_1911" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1052974699912646529195475

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2025-04-16T15:43:19

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,743.903555

[]

null

CO_6824068885111662038088028

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C6H7NO

A7B6CD

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15

4

0

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[ "CHON_1136" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_4530007982644738716240305

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2025-04-16T20:37:32

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_9972933854516985161872295

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C5H8N2O2

A8B5C2D2

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17

4

0

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null

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null

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PO_4550256382796285483742284

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2025-04-16T16:31:52

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_7467141248450925273199693

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C6H9NO2

A9B6C2D

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18

4

0

[ 0, 0, 0 ]

[ "CHON_1548" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4549667891270201845460622

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2025-04-16T18:21:55

DS_3td9plyix4ib_0

1

Gaussian

null

-11,413.028061

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null

CO_5270988516188204575085295

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C6H10N2O

A10B6C2D

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19

4

0

[ 0, 0, 0 ]

[ "CHON_2119" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4542964294789921923920960

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2025-04-16T17:31:22

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_6997834654555043593792808

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data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4539542539525992769222234

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2025-04-16T15:43:51

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H11NO2

A11B6C2D

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null

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null

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PO_4533984269613691591640261

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2025-04-16T20:11:06

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,879.520957

[]

null

CO_1201224881455655263393581

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C5H8N2O

A8B5C2D

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null

data/MD/9866/MD_1050083842533186217009866.json

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2025-04-16T15:44:22

DS_3td9plyix4ib_0

1

Gaussian

null

-11,042.841824

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null

CO_1069625140856379442600351

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C7H15NO

A15B7CD

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null

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PO_4558604193931103545746094

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2025-04-16T21:44:51

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H9NO2

A9B6C2D

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18

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0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1055103141726194989357727

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2025-04-16T16:24:37

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,784.716046

[]

null

CO_5521983029118765272654256

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C6H9NO

A9B6CD

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17

4

0

[ 0, 0, 0 ]

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1055269641612977776613130

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2025-04-16T16:06:34

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,812.112185

[]

null

CO_1044347918389316132142466

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C5H4N2O

A5B4C2D

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12

4

0

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_1054200939065657951812865

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2025-04-16T16:32:50

DS_3td9plyix4ib_0

1

Gaussian

null

-11,815.839702

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null

CO_1177991559020265283635374

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C5H7N3O

A7B5C3D

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16

4

0

[ 0, 0, 0 ]

[ "CHON_4554" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1054326838779694436075234

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2025-04-16T18:08:08

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,027.196496

[]

null

CO_5834741615399361967276597

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C5H7NO2

A7B5C2D

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15

4

0

[ 0, 0, 0 ]

[ "CHON_3055" ]

null

data/MD/9866/MD_1050083842533186217009866.json

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2025-04-16T19:56:48

DS_3td9plyix4ib_0

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2025-04-16T20:47:45

DS_3td9plyix4ib_0

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2025-04-16T16:07:34

DS_3td9plyix4ib_0

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C5H7N3O

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2025-04-16T16:31:50

DS_3td9plyix4ib_0

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Gaussian

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null

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C6H9NO2

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PO_1017046663097791724871801

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2025-04-16T21:44:51

DS_3td9plyix4ib_0

1

Gaussian

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null

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C7H11NO

A11B7CD

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null

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PO_4584456974572961757083836

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2025-04-16T17:10:24

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H11NO2

A11B6C2D

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20

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null

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PO_4592615225715743784905183

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2025-04-16T21:51:00

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,023.705159

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null

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C5H7NO2

A7B5C2D

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15

4

0

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null

data/MD/9866/MD_1050083842533186217009866.json

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PO_1017904437820754191730013

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2025-04-16T20:36:09

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,059.808027

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null

CO_5508768859978117169878111

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C5H9NO2

A9B5C2D

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17

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0

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null

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null

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PO_1057862725698330873427577

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2025-04-16T16:29:37

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,035.708664

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null

CO_6285971131080531907439409

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C5H7NO2

A7B5C2D

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15

4

0

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_1057537052503469340755186

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2025-04-16T21:51:00

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,066.478955

[]

null

CO_4609269653428924742100800

4609269653428924742100800900643435777974271224476784040333266035817144421644108408742333985947400408608178114089121186408083707693147477029509393448547385

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C5H9NO2

A9B5C2D

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

[ 0.29411764705882354, 0.5294117647058824, 0.058823529411764705, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_4992" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_1056476594332247791457650

10564765943322477914576500410830687025737816457610613223392530689101806632771030495260318966551317415838197169513328122112273855188639086433312496631723333

2025-04-16T16:46:57

DS_3td9plyix4ib_0

1

Gaussian

null

-11,951.698449

[]

null

CO_1161237431352447933880599

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[ false, false, false ]

C6H9NO2

A9B6C2D

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

[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]

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

18

4

0

[ 0, 0, 0 ]

[ "CHON_5090" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_1056313705104176273684679

10563137051041762736846795362946101561424521266551165465653720087582732145916605415524662391463392556590646341790438926512450782708731248559521941139226885

2025-04-16T15:43:44

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,939.790869

[]

null

CO_6365756510527951204220102

6365756510527951204220102191382360233403152060459877899162531107207199564854035208943062778926754496418401048291779685364624237945799219230428806935180317

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[ false, false, false ]

C3H4N2O2

A4B3C2D2

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

[ 0.2727272727272727, 0.36363636363636365, 0.18181818181818182, 0.18181818181818182 ]

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

11

4

0

[ 0, 0, 0 ]

[ "CHON_3374" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_1017441068739318106033383

10174410687393181060333830608340801438394849453783068102152327771936877662968183846171586797849937139151303874755853936484802183895221726986659474774411943

2025-04-16T21:12:08

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,599.012034

[]

null

CO_4614847036536222652935866

4614847036536222652935866677696604903480279566491154971321229649935365853132183570413633281139631095605988872603509226863255341246604525055630766168551475

10011435504128877579972641446041878408896030873414050961641174365145831434209709865111363518099833544675053140267365354899412255200458165725167359268605747

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[ [ 0.05458198, 1.55427814, 0.06531105 ], [ 0.10273182, 0.04313577, 0.05594197 ], [ 1.32586938, -0.78520902, -0.20497785 ], [ 2.5423102, -0.20595736, 0.37127073 ], [ 1.97982657, -0.15455573, 1.66320926 ], [ 2.40321597, 0.27552564, 2.69779305 ], [ 0.69655067, -0.8184096, 1.18151513 ], [ 0.97975573, 1.99256387, 0.44828189 ], [ -0.11032657, 1.94057221, -0.94627998 ], [ -0.76437531, 1.91006514, 0.69807999 ], [ -0.80001011, -0.42018893, -0.34184954 ], [ 1.39431316, -1.58854765, -0.92701793 ], [ 3.05569147, 0.56617728, -0.0389049 ], [ 0.13974353, -1.60293598, 1.67366051 ] ]

[ false, false, false ]

C5H7NO

A7B5CD

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

[ 0.35714285714285715, 0.5, 0.07142857142857142, 0.07142857142857142 ]

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_1420" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_4610179931024280994329544

4610179931024280994329544495772356573662593635816845867196210706014185798716029575040948723699069349759101046792368260163489449654246593033161182075659500

2025-04-16T15:40:54

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,059.144681

[]

null

CO_1214291144971501886136971

12142911449715018861369712310879135951100991485305141801138287788763559470425305447904692328624509299395762579022680138881311457763859798507986391234515470

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[ [ -0.47097089, 1.76336664, 0.34818061 ], [ -0.67615618, 0.33276303, 0.3516282 ], [ 0.15551936, -0.46587597, 0.84135472 ], [ 1.47806603, -0.26289947, 1.52364407 ], [ -0.2388616, -1.82069769, 0.83552319 ], [ 0.38576066, -2.66288852, -0.03140482 ], [ -0.18979734, -4.05147598, 0.08701314 ], [ 1.26309308, -2.3227387, -0.7803353 ], [ 0.44304409, 2.11765607, 0.84219611 ], [ -0.45601317, 2.11067622, -0.69070326 ], [ -1.33145749, 2.2420868, 0.82822584 ], [ 1.72703333, 0.7914639, 1.64071394 ], [ 1.45580884, -0.7335772, 2.51160734 ], [ 2.26022699, -0.75030978, 0.93572819 ], [ -0.11911462, -4.40264856, 1.12009882 ], [ -1.25077913, -4.0335845, -0.17809459 ], [ 0.34860925, -4.72543078, -0.57797264 ] ]

[ false, false, false ]

C5H9NO2

A9B5C2D

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

[ 0.29411764705882354, 0.5294117647058824, 0.058823529411764705, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_4132" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_4616543570630537848662103

461654357063053784866210342436801893463332120575025756533914281535673186387600501169649208249730128046506288461815509760820507757044771875761782330028312

2025-04-16T18:54:02

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,226.6449

[]

null

CO_2348041420666087152043746

234804142066608715204374623670597961393539914503509700766104553421134141511266069212908652515997868618762495018544953017830726573464294036423028889902411

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[ false, false, false ]

C3H5N3O2

A5B3C3D2

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

[ 0.23076923076923078, 0.38461538461538464, 0.23076923076923078, 0.15384615384615385 ]

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

13

4

0

[ 0, 0, 0 ]

[ "CHON_2582" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_1057458764751011619659941

10574587647510116196599410448982665171602412776058941436252913746130473492010207478534475810732772727254236761875040825366895538133986556816361974373496750

2025-04-16T21:43:25

DS_3td9plyix4ib_0

1

Gaussian

null

-12,930.497292

[]

null

CO_7584361843519275881094660

7584361843519275881094660606595320641794514994452478913483345108877680891787523239072150347317778228551277529601919285588248229255405123474849343492676551

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[ false, false, false ]

C5H7NO3

A7B5C3D

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

[ 0.3125, 0.4375, 0.0625, 0.1875 ]

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

16

4

0

[ 0, 0, 0 ]

[ "CHON_4512" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_1018256377818114435164835

1018256377818114435164835865148283300388403288186112030026429769221005987335806920738079478338506512769462140919763723097638572171647154862691534924916212

2025-04-16T18:54:05

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,944.831705

[]

null

CO_1004748448698098715542120

10047484486980987155421203890540736573246614782711081770909611975246878662137406040765651932436317120638549110164668198309737809190781590194112347998089876

3713449069307603613551188733123278876836404449611194708922446146882308840809418060148019942464783194775338762348700406936344026240366620633388603809139129

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[ false, false, false ]

C4H5N3O

A5B4C3D

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

[ 0.3076923076923077, 0.38461538461538464, 0.23076923076923078, 0.07692307692307693 ]

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

13

4

0

[ 0, 0, 0 ]

[ "CHON_1110" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_4611202507954554227116396

461120250795455422711639661665538328903251453684162659879261513800854358775447076790348724599400812639901766856795716978477907232728896815733785807669949

2025-04-17T18:26:41

DS_3td9plyix4ib_0

1

Gaussian

null

-12,357.263999

[]

null

CO_5993933850859519704592737

5993933850859519704592737482956851872386332520455105425584649236978993577457314121933912620294461083400857731280261379603024065122835439293154685791035851

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

[ [ 3.178469, -0.533662, -0.000058 ], [ 1.736285, -0.654182, 0.000088 ], [ 0.914514, 0.426913, 0.000016 ], [ 1.269074, 1.591161, 0.000013 ], [ -0.52546, 0.031804, 0.000002 ], [ -1.024144, -1.16973, 0 ], [ -2.393859, -0.977775, -0.000007 ], [ -2.645482, 0.355718, -0.000017 ], [ -1.454327, 1.011, -0.000009 ], [ 3.616088, -0.998444, -0.89055 ], [ 3.419453, 0.530114, 0.00129 ], [ 3.616438, -1.000804, 0.889025 ], [ 1.297297, -1.562601, 0.000012 ], [ -3.089097, -1.801812, -0.000008 ], [ -3.532236, 0.965657, -0.000031 ] ]

[ false, false, false ]

C5H6N2O2

A6B5C2D2

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

[ 0.3333333333333333, 0.4, 0.13333333333333333, 0.13333333333333333 ]

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

15

4

0

[ 0, 0, 0 ]

[ "CHON_2106" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4606591362149090617219735

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2025-04-16T15:43:48

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C6H6N2O

A6B6C2D

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4618837080911032575784159

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2025-04-16T21:13:40

DS_3td9plyix4ib_0

1

Gaussian

null

-9,904.782802

[]

null

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C6H9NO

A9B6CD

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4617915837950161574966013

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2025-04-16T21:43:16

DS_3td9plyix4ib_0

1

Gaussian

null

-11,343.20163

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null

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C6H6N2O

A6B6C2D

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15

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0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_4624259433971262030636528

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2025-04-16T20:29:09

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,845.523848

[]

null

CO_4949584253964868440144818

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C5H6N2O

A6B5C2D

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

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14

4

0

[ 0, 0, 0 ]

[ "CHON_1933" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_4624394188365886416681867

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2025-04-16T20:47:27

DS_3td9plyix4ib_0

1

Gaussian

null

-4,619.49295

[]

null

CO_9963739308229509633630871

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CH4NO

A4BCD

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

[ 0.14285714285714285, 0.5714285714285714, 0.14285714285714285, 0.14285714285714285 ]

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

7

4

0

[ 0, 0, 0 ]

[ "CHON_1741" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4626778742969793894195844

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2025-04-16T15:42:59

DS_3td9plyix4ib_0

1

Gaussian

null

-8,833.748843

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null

CO_6318027117960231920339229

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C5H7NO

A7B5CD

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

[ 0.35714285714285715, 0.5, 0.07142857142857142, 0.07142857142857142 ]

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_2445" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1059276774308025810797304

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2025-04-16T21:37:17

DS_3td9plyix4ib_0

1

Gaussian

null

-4,620.106148

[]

null

CO_1076064421068004675563139

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CH3NO

A3BCD

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6

4

0

[ 0, 0, 0 ]

[ "CHON_3151" ]

null

data/MD/0954/MD_5333442340444368721860954.json

null

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PO_1019074631015254960134362

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2025-04-16T21:56:50

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,842.308959

[]

null

CO_8195698468263712863059854

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C6H13NO

A13B6CD

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

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21

4

0

[ 0, 0, 0 ]

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null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_4644224818251331076709888

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2025-04-16T20:49:43

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,844.353022

[]

null

CO_2539791864001213758121801

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C5H6N2O

A6B5C2D

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

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_4356" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

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PO_4650729246318078644679627

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2025-04-16T17:16:57

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,856.120378

[]

null

CO_2677469810874730734416462

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2025-04-16T21:56:50

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2025-04-16T17:25:18

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2025-04-16T16:49:30

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2025-04-16T22:04:30

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2025-04-16T18:38:16

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null

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PO_4642027069896364907375598

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2025-04-16T19:03:57

DS_3td9plyix4ib_0

1

Gaussian

null

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null

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C7H11NO

A11B7CD

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PO_4642099781619495631219935

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2025-04-16T19:56:48

DS_3td9plyix4ib_0

1

Gaussian

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null

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C3H8N2O2

A8B3C2D2

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null

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null

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PO_4657505133202328532199293

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2025-04-16T21:14:40

DS_3td9plyix4ib_0

1

Octopus

DFT

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[]

null

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C5H9NO

A9B5CD

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0

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null

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PO_4655531189099364816861666

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2025-04-16T20:36:03

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_4056149119063070871615912

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C6H11NO2

A11B6C2D

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null

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null

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PO_4655014160860768865079823

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2025-04-16T21:29:37

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,145.642175

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null

CO_7398036769694545865156711

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C2H3N5O

A5B3C2D

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11

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0

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null

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PO_4660322937961039117301573

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2025-04-16T21:21:56

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,987.296369

[]

null

CO_8829560201606288435430844

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C4H7N3O

A7B4C3D

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4

0

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null

data/MD/8305/MD_3844258920615407798638305.json

null

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PO_4628572760563803874001022

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2025-04-16T20:18:47

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_1043662300273683186185996

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C6H8N2O

A8B6C2D

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null

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PO_1061170514373098965568519

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2025-04-16T18:22:24

DS_3td9plyix4ib_0

1

Gaussian

null

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null

CO_1049697643130483342434627

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C5H6N2O2

A6B5C2D2

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15

4

0

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null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1060137140266408375834175

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2025-04-16T20:10:30

DS_3td9plyix4ib_0

1

Gaussian

null

-8,769.819582

[]

null

CO_7601002221125607894905609

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C5H3NO

A5B3CD

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

[ 0.5, 0.3, 0.1, 0.1 ]

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10

4

0

[ 0, 0, 0 ]

[ "CHON_5095" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1019669813702584329302111

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2025-04-16T17:39:46

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,955.384516

[]

null

CO_3835838365723767210961149

3835838365723767210961149161576034576625361374341131306076576574801313690233358936036057398760253152906112065008955794775878211918379908734056121226331763

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C4H5N3O

A5B4C3D

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

[ 0.3076923076923077, 0.38461538461538464, 0.23076923076923078, 0.07692307692307693 ]

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

13

4

0

[ 0, 0, 0 ]

[ "CHON_1387" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_1020021091532910629337849

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2025-04-16T21:28:46

DS_3td9plyix4ib_0

1

Gaussian

null

-13,229.572292

[]

null

CO_7513443453527147703041805

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[ false, false, false ]

C3H4N4O2

A4B4C3D2

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

[ 0.23076923076923078, 0.3076923076923077, 0.3076923076923077, 0.15384615384615385 ]

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

13

4

0

[ 0, 0, 0 ]

[ "CHON_361" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_1061872289252087717303755

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2025-04-16T18:54:02

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,058.796399

[]

null

CO_8878860581638250458248780

8878860581638250458248780036135784663276616549504993679739545293326268230107482656394336173383375063777066511173352833569127457313476611735826716252363534

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[ false, false, false ]

C5H9NO2

A9B5C2D

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

[ 0.29411764705882354, 0.5294117647058824, 0.058823529411764705, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_4535" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_1061781850782378346900669

10617818507823783469006696346041507403123708450440283170813398971592781698919523271567202062819234301354976457116521727274655352531388118244324135572548712

2025-04-16T21:43:25

DS_3td9plyix4ib_0

1

Gaussian

null

-11,782.245126

[]

null

CO_1068469289277405467636094

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[ false, false, false ]

C5H5N3O

A5B5C3D

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

[ 0.35714285714285715, 0.35714285714285715, 0.21428571428571427, 0.07142857142857142 ]

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

14

4

0

[ 0, 0, 0 ]

[ "CHON_3689" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

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PO_1020229834712651847246708

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2025-04-16T15:18:29

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,939.440145

[]

null

CO_1175851019512042191263673

1175851019512042191263673765187006027861528731450795587267243231650916968534603031906294929581367703077401102201723576304351807030696717741418469536521369

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[ false, false, false ]

C3H4N2O2

A4B3C2D2

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

[ 0.2727272727272727, 0.36363636363636365, 0.18181818181818182, 0.18181818181818182 ]

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

11

4

0

[ 0, 0, 0 ]

[ "CHON_3546" ]

null

data/MD/9866/MD_1050083842533186217009866.json

null

{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}

PO_4666609856632962587338256

4666609856632962587338256655168597782046530138920465741600381138889023749324605200550645686786473019224678173326094535040846250294698874348998034105973952

2025-04-16T22:04:30

DS_3td9plyix4ib_0

1

Octopus

DFT

-2,068.666976

[]

null

CO_5274718799673355946162200

5274718799673355946162200850432559899509886770095821216113618900918133793882114197376423055762004514033105806818800023581307253170316196862479019352575923

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[ false, false, false ]

C5H9NO2

A9B5C2D

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

[ 0.29411764705882354, 0.5294117647058824, 0.058823529411764705, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_1539" ]

null

data/MD/8305/MD_3844258920615407798638305.json

null

{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}

PO_4664435187161556010547373

4664435187161556010547373324391703327297295015020617212495227314868867756060313372229081413874640003981459283278580879799474551575523145055183727154477100

2025-04-16T21:29:37

DS_3td9plyix4ib_0

1

Gaussian

null

-12,389.643109

[]

null

CO_1238182405722176955042463

12381824057221769550424635056731844984858219338232674510128739065896387864978008354705606726709703090905232421564402031658303671639909675771100724890180740

7392881665892003827102363106742512950722963402455280160748277918586209005543314259171787114227566242264429295125970780229285439881671191737056171871473946

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[ false, false, false ]

C5H8N2O2

A8B5C2D2

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

[ 0.29411764705882354, 0.47058823529411764, 0.11764705882352941, 0.11764705882352941 ]

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

17

4

0

[ 0, 0, 0 ]

[ "CHON_748" ]

null

data/MD/3233/MD_2603606962396995252223233.json

null

{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}

PO_4670655509942140322163934

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2025-04-16T17:13:10

DS_3td9plyix4ib_0

1

Octopus

DFT

-1,654.693674

[]

null

CO_3063039454764369342245698

3063039454764369342245698711920945335321111997365720641310212627576831298470879566157294341437664176930652129130332407181539920772064382018889577691713070

4238804948160185310080603676690517962932351378929693809736360273704193736011999608504703399485097443105225172124544695171878742449993131839570787120343741

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[ false, false, false ]

C5H11NO

A11B5CD

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

[ 0.2777777777777778, 0.6111111111111112, 0.05555555555555555, 0.05555555555555555 ]

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

18

4

0

[ 0, 0, 0 ]

[ "CHON_3286" ]

null

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2025-04-16T19:57:47

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2025-04-16T21:38:17

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