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

PO_1000063676348449200216493

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2025-04-16T18:57:08

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.143089

null

CO_7901451566514724720863634

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C6H12N2O

A12B6C2D

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data/MD/3615/MD_4742227589560156730233615.json

null

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PO_1000056294758377483029590

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2025-04-16T16:55:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.990517

null

CO_1289954443927752279396361

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C5H9N3O

A9B5C3D

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data/MD/6928/MD_1139600668321196190386928.json

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PO_1000092524496071197329110

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2025-04-17T18:48:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-82.60318

null

CO_1266756454544455565274564

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C8H13N

A13B8C

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

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data/MD/9920/MD_1208807381879591576279920.json

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{"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

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2025-04-16T16:29:31

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.014687

null

CO_6516246031863011011786082

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C7H9NO

A9B7CD

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

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data/MD/9829/MD_9332737496287413930749829.json

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{"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

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2025-04-16T16:25:53

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.666115

null

CO_7400732400881916117028856

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C7H11NO

A11B7CD

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

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data/MD/9458/MD_3205316762193412712179458.json

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PO_1000023224883916144413609

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2025-04-16T21:30:02

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.849663

null

CO_9426302753975553653894236

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C6H10N2O

A10B6C2D

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data/MD/5872/MD_1025136565453820723065872.json

null

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PO_1000017515678537157611403

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2025-04-16T15:44:34

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.681236

null

CO_9808123784827899880762510

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C9H12

C3H4

A4B3

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data/MD/1448/MD_9846384833655309538401448.json

null

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PO_1000099444571670262401847

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2025-04-16T20:40:01

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-54.007854

null

CO_5197236864866631614679254

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C4H4N2O3

A4B4C3D2

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

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null

data/MD/2511/MD_2649475722085478598512511.json

null

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PO_1000065862339700246821947

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2025-04-16T19:56:48

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.308708

null

CO_2736922688965413887425352

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[ true, true, true ]

C6H9NO2

A9B6C2D

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

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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

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2025-04-16T16:09:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.31234

null

CO_3352726484177444592370096

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[ true, true, true ]

C6H10O3

A10B6C3

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

[ 0.3157894736842105, 0.5263157894736842, 0.15789473684210525 ]

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null

data/MD/0348/MD_6262895841360100736140348.json

null

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PO_1000285997093419689802527

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2025-04-16T21:30:02

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.486801

null

CO_1530983101581179738588629

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[ true, true, true ]

C6H9NO2

A9B6C2D

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

[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]

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null

data/MD/9521/MD_1041142011045088144209521.json

null

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PO_1000281935949317619051007

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2025-04-16T17:41:23

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-81.171677

null

CO_9899363439996556765133075

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C7H13NO

A13B7CD

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

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data/MD/4196/MD_6600707413127607402034196.json

null

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PO_1000206590693136251406651

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2025-04-16T18:05:23

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-83.852318

null

CO_1293176361437305165627823

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[ 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

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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

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2025-04-16T20:26:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.899368

null

CO_1285895820918856086342323

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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 ]

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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

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2025-04-16T15:18:43

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.258484

null

CO_5168732015008656479290559

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[ 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 ]

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null

data/MD/3453/MD_3952749154901287314813453.json

null

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PO_1000239325650959952655579

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2025-04-16T15:43:59

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.583321

null

CO_3628284584922596725501380

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[ 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 ]

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null

data/MD/6392/MD_2958412721480227146456392.json

null

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PO_1000279924656023464246746

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2025-04-16T15:43:17

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.670109

null

CO_2034043066223450664429030

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[ 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 ]

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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

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2025-04-16T21:56:50

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.973206

null

CO_1337412039674868802986851

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[ 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

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0

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null

data/MD/1976/MD_1252612391276746873491976.json

null

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2025-04-16T19:01:50

DS_tat5i46x3hkr_0

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DFT-B3LYP

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2025-04-16T15:44:09

DS_tat5i46x3hkr_0

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Gaussian 09

DFT-B3LYP

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C6H3NO2

A6B3C2D

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2025-04-16T17:30:38

DS_tat5i46x3hkr_0

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Gaussian 09

DFT-B3LYP

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2025-04-16T17:32:22

DS_tat5i46x3hkr_0

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Gaussian 09

DFT-B3LYP

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C7H6N2

A7B6C2

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2025-04-16T16:20:57

DS_tat5i46x3hkr_0

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Gaussian 09

DFT-B3LYP

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C7H11NO

A11B7CD

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2025-04-16T18:21:17

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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C9H12

C3H4

A4B3

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2025-04-16T17:17:12

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-89.374435

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A14B9

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PO_1000116720175331679825509

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2025-04-16T15:44:13

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.983223

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C7H10O

A10B7C

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PO_1000350576869091101049928

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2025-04-16T18:26:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.059547

null

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C6H8N2O

A8B6C2D

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data/MD/4981/MD_2465255280448978829684981.json

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PO_1000363935220272032357886

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2025-04-16T15:44:54

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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null

CO_8618877392706051390313156

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C6H8N2O

A8B6C2D

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data/MD/4898/MD_9323445737872233644464898.json

null

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PO_1000380985021808815858258

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2025-04-16T16:31:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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null

CO_9523222905409923685267687

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C4H6N4O

A6B4C4D

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data/MD/3552/MD_1160794685602638947313552.json

null

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PO_1000319590723665949259222

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2025-04-16T15:44:35

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-60.174088

null

CO_6141157030545597019788279

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C6H5NO2

A6B5C2D

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null

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PO_1000386104031100358294773

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2025-04-16T18:08:39

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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CO_9534122239907484570803373

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C4H5N3O

A5B4C3D

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PO_1000302703643041565992233

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2025-04-16T16:56:51

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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CO_1236177365884352749439051

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C8H7N

A8B7C

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data/MD/4640/MD_3250372055858499886074640.json

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PO_1000381680823388491892619

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2025-04-16T16:31:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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CO_6696677403066546425730798

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C9H14

A14B9

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data/MD/7095/MD_8038467006029184676697095.json

null

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PO_1000362511291443298533877

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2025-04-16T21:52:07

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-78.793564

null

CO_1074406190467813793573823

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C7H11NO

A11B7CD

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

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data/MD/9859/MD_3239204939167155269669859.json

null

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PO_1000337795574111991248451

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2025-04-16T16:25:16

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.494881

null

CO_1256083963895714756024566

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C7H12O

A12B7C

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

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data/MD/1929/MD_5251564191305801799511929.json

null

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PO_1000439605752182540495048

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2025-04-16T21:37:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-73.232124

null

CO_1084417276427097077606570

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C6H11NO2

A11B6C2D

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

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data/MD/6518/MD_1175510942703786353046518.json

null

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PO_1000491057852038703702392

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2025-04-16T18:14:52

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-86.93605

null

CO_3553206526059206891079923

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C8H14O

A14B8C

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

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data/MD/9291/MD_1014714661959618709809291.json

null

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PO_1000432708057025244751062

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2025-04-16T20:12:06

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-79.853394

null

CO_9273617242368975175985118

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C7H12O2

A12B7C2

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

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809523 ]

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null

data/MD/1572/MD_2047473672626354111921572.json

null

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PO_1000487714894147610620773

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2025-04-16T16:24:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-89.990608

null

CO_1042504938829746065257616

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[ 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 ]

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0

[ 0, 0, 0 ]

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null

data/MD/6983/MD_3590402222492560379766983.json

null

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PO_1000455213628189292634085

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2025-04-16T18:20:07

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.066666

null

CO_1027900159781171923716996

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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 ]

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null

data/MD/2584/MD_1226599476565294447792584.json

null

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PO_1000467411680887996719241

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2025-04-16T21:13:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-51.077351

null

CO_8956089690943015225298348

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[ 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 ]

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null

data/MD/0442/MD_7751554123220345552460442.json

null

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PO_1000407216736440876942091

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2025-04-16T21:22:14

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-84.283188

null

CO_7456748401193303476364437

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C7H14O2

A14B7C2

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

[ 0.30434782608695654, 0.6086956521739131, 0.08695652173913043 ]

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data/MD/8043/MD_9945023778243226812458043.json

null

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PO_1000443190244818489633785

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2025-04-16T15:41:55

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.508667

null

CO_8788054733481756703606430

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C7H9NO

A9B7CD

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

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

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data/MD/5497/MD_1213216461708322913055497.json

null

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PO_1000413707794978854331355

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2025-04-16T17:30:38

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-80.029121

null

CO_1193464832288395678177453

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C7H12O2

A12B7C2

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

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809523 ]

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data/MD/5185/MD_6359065353817612556505185.json

null

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PO_1000425137111571310136691

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2025-04-16T21:57:13

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.708176

null

CO_7754943110516986156218458

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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 ]

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null

data/MD/8920/MD_8713983709535989832508920.json

null

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PO_1000481163108781926020479

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2025-04-16T16:20:54

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-69.937477

null

CO_7573591526637422612945341

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C7H7NO

A7B7CD

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

[ 0.4375, 0.4375, 0.0625, 0.0625 ]

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null

data/MD/7918/MD_4312487687350516501867918.json

null

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PO_1000551374357433609728618

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2025-04-16T18:22:24

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-60.214497

null

CO_9869243612047969026766916

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[ 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 ]

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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

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2025-04-16T21:51:00

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.73423

null

CO_3123386684548639581421048

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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 ]

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data/MD/6803/MD_3466338470370984859876803.json

null

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PO_1000575127422416245860437

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2025-04-16T17:11:08

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-73.665932

null

CO_1118476025770872403835900

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[ 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 ]

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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

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2025-04-16T20:08:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.925499

null

CO_2661971157481943725288021

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[ 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 ]

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null

data/MD/3816/MD_4094958957450757954703816.json

null

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PO_1000595210203253958352664

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2025-04-16T21:14:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-70.129349

null

CO_1032424321022409568615928

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[ 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 ]

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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

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2025-04-16T21:37:22

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-90.145905

null

CO_6437971103353595076836644

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[ 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

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[ "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

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2025-04-16T18:52:57

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.774517

null

CO_1002255654886720973552463

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[ [ -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

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PO_1000527239227943457421876

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2025-04-16T19:57:46

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.925453

null

CO_8277984542786620295188864

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C7H9NO

A9B7CD

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

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data/MD/6331/MD_1333370483271210951616331.json

null

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PO_1000574328736303154046507

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2025-04-16T17:48:35

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-81.379868

null

CO_4655316086157285147522383

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C7H13NO

A13B7CD

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

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data/MD/2521/MD_1089651608676374836802521.json

null

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PO_1000557489271324176712482

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2025-04-16T18:45:49

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.660019

null

CO_6723282738253489284185487

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C6H11NO2

A11B6C2D

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

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data/MD/9075/MD_4922702248139797425259075.json

null

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PO_1000593121985585732998923

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2025-04-16T18:08:49

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-68.987747

null

CO_1034727567273806477832648

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C5H9NO3

A9B5C3D

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

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data/MD/1304/MD_7139406753712541116661304.json

null

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PO_1000673183947252699080730

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2025-04-16T16:01:25

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-75.426804

null

CO_1086306807337364614944450

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C7H10O2

A10B7C2

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

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data/MD/3909/MD_6256643027958579130163909.json

null

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PO_1000607880039199021167923

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2025-04-16T21:21:56

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.707733

null

CO_3322608912256606349658444

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C6H10N2O

A10B6C2D

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

[ 0.3157894736842105, 0.5263157894736842, 0.10526315789473684, 0.05263157894736842 ]

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data/MD/9135/MD_2799112711176700590589135.json

null

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PO_1000684050440739241343452

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2025-04-16T18:13:31

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-73.794693

null

CO_5630582913346174655102717

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C7H10O2

A10B7C2

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

[ 0.3684210526315789, 0.5263157894736842, 0.10526315789473684 ]

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null

data/MD/2981/MD_2048250170813425031762981.json

null

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PO_1000615388641356709496751

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2025-04-16T21:51:46

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.995697

null

CO_1278571612341705959786022

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C8H10O

A10B8C

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

[ 0.42105263157894735, 0.5263157894736842, 0.05263157894736842 ]

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

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null

data/MD/0789/MD_9679920336546584615030789.json

null

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PO_1000601034840835450208303

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2025-04-16T18:52:56

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.246017

null

CO_9466058942682561925951699

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[ true, true, true ]

C6H6N2O

A6B6C2D

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

[ 0.4, 0.4, 0.13333333333333333, 0.06666666666666667 ]

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

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null

data/MD/8605/MD_6102174311809798330748605.json

null

{"Cv": 30.861000061035156, "H": -67.38162231445312, "U": -67.02185821533203, "U0": -66.67475128173828, "alpha": 80.88999938964844, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.015058517456055, "homo": -6.02187967300415, "id": "MD_6102174311809798330748605", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.0068212747573853, "mu": 3.341200113296509, "r2": 1373.1246337890625, "zpve": 3.048056125640869, "hash": "6102174311809798330748605250305989454744350132680250722098541096557959750901380548208566731290744544132104220450066603914678207698108015591040982782634841"}

PO_1000614010360352320432359

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2025-04-16T21:21:56

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-58.302628

null

CO_5772444014734728790524132

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[ true, true, true ]

C5H5NO3

A5B5C3D

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

[ 0.35714285714285715, 0.35714285714285715, 0.07142857142857142, 0.21428571428571427 ]

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

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null

data/MD/4374/MD_1146993225642384058394374.json

null

{"Cv": 27.715999603271484, "H": -63.17858123779297, "U": -62.844505310058594, "U0": -62.50044631958008, "alpha": 63.66999816894531, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.442277431488037, "homo": -6.843663692474365, "id": "MD_1146993225642384058394374", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.4013863801956177, "mu": 2.0794999599456787, "r2": 938.5338134765625, "zpve": 2.7498738765716553, "hash": "11469932256423840583943745180144248540415397860820596538908893396584718570673208525854116410058632402205487720353038384566176147734710861986715203717275458"}

PO_1000640929965603610348433

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2025-04-16T18:47:30

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.824829

null

CO_2651298202080846962059223

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[ true, true, true ]

C7H9NO

A9B7CD

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

[ 0.3888888888888889, 0.5, 0.05555555555555555, 0.05555555555555555 ]

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

18

4

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null

data/MD/9187/MD_9907433307483167629129187.json

null

{"Cv": 30.336000442504883, "H": -79.05884552001953, "U": -78.62191009521484, "U0": -78.14083862304688, "alpha": 76.19000244140625, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.396054744720459, "homo": -6.791962146759033, "id": "MD_9907433307483167629129187", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.6040927767753601, "mu": 5.244500160217285, "r2": 1101.879638671875, "zpve": 4.0615715980529785, "hash": "9907433307483167629129187775029905535852785308393589448220992176178585947368638819153345849715936443008309125564358615598399836730571569914175731783300906"}

PO_1000639712430905222628223

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2025-04-16T20:35:24

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-79.088341

null

CO_1756787295440162030532560

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C8H11N

A11B8C

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2025-04-16T16:57:14

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.380417

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C7H11NO

A11B7CD

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2025-04-16T21:57:13

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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CO_1156737148942168848730440

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C8H8O

A8B8C

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PO_1000633219330373149051629

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2025-04-16T21:37:17

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-72.049789

null

CO_1165334431381575491326310

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C7H9NO

A9B7CD

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data/MD/8675/MD_1285474594419031967438675.json

null

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PO_1000614253378075317300358

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2025-04-16T17:23:23

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-59.369095

null

CO_3634545925922902205461495

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C4H6N2O3

A6B4C3D2

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data/MD/8844/MD_1925755663865864755428844.json

null

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PO_1000748094390489531658250

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2025-04-16T21:29:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.470078

null

CO_4169320791432456976137756

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C6H10N2O

A10B6C2D

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data/MD/1221/MD_1138015592994710302441221.json

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PO_1000780824512326573205473

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2025-04-16T17:54:05

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-68.623085

null

CO_9877614415792372813779463

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C7H8N2

A8B7C2

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

[ 0.4117647058823529, 0.47058823529411764, 0.11764705882352941 ]

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

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0

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[ "qm9_dgl__jarvisid_67927__67927" ]

null

data/MD/1486/MD_7242396465753518128111486.json

null

{"Cv": 30.85300064086914, "H": -74.5079345703125, "U": -74.09671020507812, "U0": -73.65621185302734, "alpha": 78.68000030517578, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.397397041320801, "homo": -6.269503116607666, "id": "MD_7242396465753518128111486", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 0.12517237663269043, "mu": 3.7537999153137207, "r2": 1124.3857421875, "zpve": 3.69791841506958, "hash": "7242396465753518128111486737243867113377684729783918518634397665119890364375296530961280698355550450762853235937079807747898102307906555766872894491664741"}

PO_1000710397369870359265179

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2025-04-16T19:56:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-80.993958

null

CO_7555432259972863454893276

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[ true, true, true ]

C8H12O

A12B8C

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

[ 0.38095238095238093, 0.5714285714285714, 0.047619047619047616 ]

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

21

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0

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[ "qm9_dgl__jarvisid_113414__113414" ]

null

data/MD/8550/MD_8212322316811009048448550.json

null

{"Cv": 37.840999603271484, "H": -88.1495132446289, "U": -87.63543701171875, "U0": -87.10041046142578, "alpha": 85.0199966430664, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.236886978149414, "homo": -6.8844804763793945, "id": "MD_8212322316811009048448550", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 1.3524059057235718, "mu": 1.434000015258789, "r2": 1321.6771240234375, "zpve": 4.904716491699219, "hash": "8212322316811009048448550023583002725528614848704981539140269782699722901081356183675927208516954179359365076656109565856787216285233657057209545385165361"}

PO_1000700939247808251219708

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2025-04-16T21:14:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.574623

null

CO_2810911758684350947094785

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[ true, true, true ]

C7H10O2

A10B7C2

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

[ 0.3684210526315789, 0.5263157894736842, 0.10526315789473684 ]

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

19

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_37235__37235" ]

null

data/MD/6897/MD_7478327657484929499986897.json

null

{"Cv": 27.124000549316406, "H": -81.2396469116211, "U": -80.77702331542969, "U0": -80.22145080566406, "alpha": 72.9000015258789, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 8.791998863220215, "homo": -6.528011322021484, "id": "MD_7478327657484929499986897", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": 2.2639873027801514, "mu": 1.8720999956130981, "r2": 960.1818237304688, "zpve": 4.439755439758301, "hash": "74783276574849294999868973735435633541530812370538100152518304266199196227628740436334287590762364441834170461819675146416280625283816603778597497732591"}

PO_1000783901974700215701358

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2025-04-16T20:08:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-76.267204

null

CO_1282386271121135727985161

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[ true, true, true ]

C7H12O

A12B7C

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

[ 0.35, 0.6, 0.05 ]

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

20

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_14537__14537" ]

null

data/MD/2880/MD_9429897264855957848432880.json

null

{"Cv": 31.834999084472656, "H": -83.0177230834961, "U": -82.52935791015625, "U0": -81.99832916259766, "alpha": 75.6500015258789, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.076302528381348, "homo": -6.612366676330566, "id": "MD_9429897264855957848432880", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.5360643267631531, "mu": 2.923099994659424, "r2": 1149.9169921875, "zpve": 4.792768478393555, "hash": "9429897264855957848432880953475785569565274173635720185166393246415078040571308239949085606618133739710985300747039493462440594511795817452558906653699699"}

PO_1000792018115288183912120

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2025-04-16T18:36:58

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-64.012253

null

CO_5544565656814033159744226

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[ true, true, true ]

C6H6O3

C2H2O

A2B2C

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

[ 0.4, 0.4, 0.2 ]

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

15

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_31525__31525" ]

null

data/MD/5009/MD_2062687814521422232135009.json

null

{"Cv": 29.631999969482422, "H": -69.13387298583984, "U": -68.77408599853516, "U0": -68.42561340332031, "alpha": 69.69999694824219, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.142951965332031, "homo": -6.51712703704834, "id": "MD_2062687814521422232135009", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.374174952507019, "mu": 3.2211999893188477, "r2": 1261.281494140625, "zpve": 3.0475664138793945, "hash": "2062687814521422232135009406167920085975722032572683218125418622981749474151798849417572316098174381234635983655437510521819904339926449342128266700193798"}

PO_1000744913800106326723197

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2025-04-16T17:45:08

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.956371

null

CO_3570952574060708447218276

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[ true, true, true ]

C6H6N2O

A6B6C2D

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

[ 0.4, 0.4, 0.13333333333333333, 0.06666666666666667 ]

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

15

4

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_64733__64733" ]

null

data/MD/5451/MD_1135681110182799757985451.json

null

{"Cv": 29.84600067138672, "H": -68.11853790283203, "U": -67.75874328613281, "U0": -67.40213775634766, "alpha": 71.73999786376953, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 7.2872090339660645, "homo": -7.61374568939209, "id": "MD_1135681110182799757985451", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.326536625623703, "mu": 5.053899765014648, "r2": 1032.59765625, "zpve": 3.044790744781494, "hash": "11356811101827997579854513663650251958687514813872763746231795191507269735307052431448928474141125580398349588831495646200515769572695584730896658005011170"}

PO_1000737128615976535080800

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2025-04-16T17:24:18

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-78.947006

null

CO_2850141498572702945814981

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C7H12O2

A12B7C2

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

[ 0.3333333333333333, 0.5714285714285714, 0.09523809523809523 ]

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data/MD/4442/MD_4381993481657271872764442.json

null

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PO_1000759940523246061350400

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2025-04-16T17:41:29

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-65.482407

null

CO_5304119893467394560819335

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C6H7NO2

A7B6C2D

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

[ 0.375, 0.4375, 0.0625, 0.125 ]

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data/MD/8566/MD_6593928175580414945508566.json

null

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PO_1000738413681760287090170

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2025-04-16T18:29:47

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.481388

null

CO_4912053569691455775701833

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C6H7NO2

A7B6C2D

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

[ 0.375, 0.4375, 0.0625, 0.125 ]

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

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null

data/MD/9152/MD_8378648106613120100879152.json

null

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PO_1000759119675083585161395

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2025-04-16T20:28:56

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-63.464081

null

CO_4344394899270437899977489

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C6H6N2O

A6B6C2D

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

[ 0.4, 0.4, 0.13333333333333333, 0.06666666666666667 ]

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

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data/MD/6017/MD_9206347195309603472536017.json

null

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PO_1000871180370292001508865

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2025-04-16T21:28:46

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.430023

null

CO_4413728469353098152088573

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[ true, true, true ]

C6H11NO

A11B6CD

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

[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]

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data/MD/1577/MD_2130333756202214660021577.json

null

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PO_1000825497818109304245311

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2025-04-16T20:11:06

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-59.894875

null

CO_1505434068338679936180652

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[ true, true, true ]

C5H6N2O2

A6B5C2D2

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

[ 0.3333333333333333, 0.4, 0.13333333333333333, 0.13333333333333333 ]

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

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null

data/MD/4488/MD_1060716900182782626924488.json

null

{"Cv": 31.590999603271484, "H": -65.02250671386719, "U": -64.6627197265625, "U0": -64.3224105834961, "alpha": 69.91999816894531, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 6.590597629547119, "homo": -7.273603439331055, "id": "MD_1060716900182782626924488", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -0.6830058097839355, "mu": 3.481800079345703, "r2": 1181.79443359375, "zpve": 3.02919864654541, "hash": "10607169001827826269244883259687223839200638093471232640807251945489503588811038633407311436016028383909033943069299140965833661773343047307987069147347670"}

PO_1002491893175675451692427

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2025-04-16T17:49:49

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-81.207237

null

CO_6432943726486479295628803

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C6H13NO2

A13B6C2D

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2025-04-16T19:56:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-77.328636

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CO_7902163425567708985060010

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C6H12N2O

A12B6C2D

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

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data/MD/4344/MD_1001726366224494311634344.json

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2025-04-16T16:30:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-62.190399

null

CO_9613255189072925878879839

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C5H6N2O2

A6B5C2D2

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

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data/MD/3485/MD_5497885024750012052453485.json

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2025-04-16T16:02:27

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-85.111092

null

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C8H13N

A13B8C

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

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data/MD/8440/MD_1069173294648748815108440.json

null

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2025-04-16T16:24:36

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.708344

null

CO_1338161821395812285048449

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C6H11N3

A11B6C3

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

[ 0.3, 0.55, 0.15 ]

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data/MD/8016/MD_1443860399516006230408016.json

null

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PO_1002536203910598251868536

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2025-04-16T19:00:56

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-59.456768

null

CO_6137547837592221974903339

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C5H7NO2

A7B5C2D

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

[ 0.3333333333333333, 0.4666666666666667, 0.06666666666666667, 0.13333333333333333 ]

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data/MD/5456/MD_1321162076734537194975456.json

null

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2025-04-16T16:33:14

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-64.931458

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C5H9NO2

A9B5C2D

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2025-04-16T21:29:37

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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C7H14O2

A14B7C2

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2025-04-16T21:26:02

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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C7H13NO

A13B7CD

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

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2025-04-17T17:56:16

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-83.253319

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C7H13NO

A13B7CD

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

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null

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2025-04-16T16:42:47

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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null

CO_1116163983256859948939000

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C7H14O2

A14B7C2

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data/MD/9224/MD_2960589895876759013709224.json

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2025-04-16T17:48:31

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

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CO_5848863739945738822498745

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C5H5NO2

A5B5C2D

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

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data/MD/9961/MD_1126780876369512552359961.json

null

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PO_1002506852094880727718386

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2025-04-16T18:59:53

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-74.709381

null

CO_5127636793691987782048783

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C7H10O2

A10B7C2

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

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data/MD/8384/MD_1019023966824835624958384.json

null

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PO_1002645455829822217311830

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2025-04-16T19:05:49

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-68.242676

null

CO_3994223513522975823382409

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C7H7NO

A7B7CD

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

[ 0.4375, 0.4375, 0.0625, 0.0625 ]

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

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null

data/MD/2161/MD_7700910984349248058082161.json

null

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PO_1002681080134781569918417

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2025-04-17T18:26:41

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-91.825935

null

CO_9425322236139815023422867

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[ true, true, true ]

C8H16O

A16B8C

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

[ 0.32, 0.64, 0.04 ]

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

25

3

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null

data/MD/4386/MD_8553468360577762091614386.json

null

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PO_1002655499724077409181057

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2025-04-16T15:43:48

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-95.269943

null

CO_1980739902783527185127793

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[ true, true, true ]

C9H16

A16B9

[ "C", "H" ]

[ 0.36, 0.64 ]

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

25

2

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null

data/MD/3939/MD_2513339813167366554273939.json

null

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PO_1002633293516946692169323

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2025-04-16T16:30:40

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-68.755714

null

CO_1280587978191217631799064

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C6H8O3

A8B6C3

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

[ 0.35294117647058826, 0.47058823529411764, 0.17647058823529413 ]

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

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null

data/MD/0752/MD_6879976428049852820850752.json

null

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PO_1002649310954057442299286

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2025-04-16T22:03:29

DS_tat5i46x3hkr_0

1

Gaussian 09

DFT-B3LYP

-71.167763

null

CO_1776580004593289881773716

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

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[ true, true, true ]

C8H7N

A8B7C

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

[ 0.5, 0.4375, 0.0625 ]

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

16

3

0

[ 0, 0, 0 ]

[ "qm9_dgl__jarvisid_28175__28175" ]

null

data/MD/1025/MD_1479771858958244034291025.json

null

{"Cv": 30.292999267578125, "H": -76.66661071777344, "U": -76.2811050415039, "U0": -75.88379669189453, "alpha": 87.87000274658203, "basis-set": "6-31G(2df,p)", "energy-temperature": "0K", "gap": 5.515748023986816, "homo": -6.857269287109375, "id": "MD_1479771858958244034291025", "keys": {"band-gap": "gap", "energy": "G"}, "lumo": -1.3415213823318481, "mu": 2.18530011177063, "r2": 1138.0252685546875, "zpve": 3.3994641304016113, "hash": "1479771858958244034291025252450044854558928632066928177995895871240497274087697908293165693077339434143119136349719018636760713261524983356754382002534031"}