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[
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C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
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[
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| 4
| 0
|
[
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[
"CHON_1326"
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data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
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PO_5035667035479299314578937
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| 2025-04-16T16:04:57
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,845.076547
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6969236008376554962430536
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[
false,
false,
false
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C5H6N2O
|
C5H6N2O
|
A6B5C2D
|
[
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[
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| 4
| 0
|
[
0,
0,
0
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[
"CHON_3014"
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data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
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PO_5032337608471632271693091
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| 2025-04-16T18:30:57
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,345.730484
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1053786654644437673112624
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[
false,
false,
false
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C6H6N2O
|
C6H6N2O
|
A6B6C2D
|
[
"C",
"H",
"N",
"O"
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[
0.4,
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[
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7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
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[
"CHON_625"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5061284106770150722065441
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| 2025-04-16T20:15:40
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -4,618.827304
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1039895552206198709238943
|
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[
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] |
[
false,
false,
false
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CH4NO
|
CH4NO
|
A4BCD
|
[
"C",
"H",
"N",
"O"
] |
[
0.14285714285714285,
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[
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1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
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[
"CHON_3708"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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