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float64
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2025-04-16T21:27:46
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,401.932617
[]
[]
null
null
null
null
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C8H8N2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/5787/MD_4868110617731538461505787.json
null
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PO_4945440649707933394064107
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2025-04-16T15:43:44
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,511.735352
[]
[]
null
null
null
null
null
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null
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C7H10O2
C7H10O2
A10B7C2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/6232/MD_3040762439913197932186232.json
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2025-04-16T18:33:20
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.709961
[]
[]
null
null
null
null
null
null
null
null
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C7H10O2
C7H10O2
A10B7C2
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null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/0076/MD_1174382717713571103040076.json
null
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2025-04-16T20:31:48
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.151367
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null
null
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C7H10O2
C7H10O2
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null
data/MD/5202/MD_1086845055867124744315202.json
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null
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2025-04-16T18:47:35
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.15918
[]
[]
null
null
null
null
null
null
null
null
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C7H10O2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/9798/MD_1090484870911498058469798.json
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2025-04-16T18:21:55
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.080078
[]
[]
null
null
null
null
null
null
null
null
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C7H10O2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/4955/MD_2108582736896860242794955.json
null
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2025-04-17T18:16:17
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,447.391602
[]
[]
null
null
null
null
null
null
null
null
null
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C7H6O2
C7H6O2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/2725/MD_4617143056926338079132725.json
null
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PO_4957006346790198115920490
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2025-04-16T21:13:40
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,511.509766
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[]
null
null
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C7H10O2
C7H10O2
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null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9774/MD_9784598996736280328269774.json
null
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PO_4957834851704386255410700
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2025-04-16T18:28:24
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.640625
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[]
null
null
null
null
null
null
null
null
null
CO_5494004810923541970592606
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C7H10O2
C7H10O2
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data/MD/4372/MD_4590314045789479738924372.json
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2025-04-16T16:26:20
DS_xzaglubh0trq_0
1
ORCA
DFT
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data/MD/4984/MD_1117672020303114502854984.json
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2025-04-16T21:51:46
DS_xzaglubh0trq_0
1
ORCA
DFT
-12,276
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null
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C6H6N4
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null
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data/MD/5673/MD_9796953221452293000205673.json
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2025-04-16T20:10:06
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,511.927765
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null
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C7H10O2
C7H10O2
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data/MD/8967/MD_7814036054957419624198967.json
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2025-04-17T18:26:41
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.251953
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null
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C7H10O2
C7H10O2
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data/MD/8308/MD_6698905646220499166358308.json
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2025-04-16T18:03:13
DS_xzaglubh0trq_0
1
ORCA
DFT
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null
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2025-04-16T18:47:34
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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2025-04-16T17:47:42
DS_xzaglubh0trq_0
1
ORCA
DFT
-12,321.588867
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C5H4N2O2
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PO_4959511275266020286616942
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2025-04-17T17:35:57
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
C7H10O2
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data/MD/9260/MD_7430015876351258936909260.json
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PO_4959938834473368586962187
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2025-04-16T15:09:29
DS_xzaglubh0trq_0
1
ORCA
DFT
-10,964.130985
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null
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C9H9N
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2025-04-16T21:43:16
DS_xzaglubh0trq_0
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2025-04-16T15:18:28
DS_xzaglubh0trq_0
1
ORCA
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2025-04-16T18:52:56
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T16:07:38
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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2025-04-16T21:35:56
DS_xzaglubh0trq_0
1
ORCA
DFT
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C4H3N3O2
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2025-04-16T17:08:59
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T19:05:49
DS_xzaglubh0trq_0
1
ORCA
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C6H10O
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2025-04-16T19:57:46
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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PO_4965029650810718995612344
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2025-04-16T20:22:06
DS_xzaglubh0trq_0
1
ORCA
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C7H5NO
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2025-04-16T21:38:17
DS_xzaglubh0trq_0
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2025-04-16T19:57:28
DS_xzaglubh0trq_0
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2025-04-16T21:56:50
DS_xzaglubh0trq_0
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2025-04-16T20:16:51
DS_xzaglubh0trq_0
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2025-04-16T16:08:14
DS_xzaglubh0trq_0
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2025-04-16T15:43:54
DS_xzaglubh0trq_0
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2025-04-16T17:50:00
DS_xzaglubh0trq_0
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2025-04-16T20:43:06
DS_xzaglubh0trq_0
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2025-04-16T18:04:50
DS_xzaglubh0trq_0
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2025-04-16T15:44:05
DS_xzaglubh0trq_0
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2025-04-16T16:46:17
DS_xzaglubh0trq_0
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2025-04-16T21:29:37
DS_xzaglubh0trq_0
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2025-04-16T16:32:54
DS_xzaglubh0trq_0
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2025-04-16T15:42:59
DS_xzaglubh0trq_0
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2025-04-16T21:23:51
DS_xzaglubh0trq_0
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2025-04-16T21:51:46
DS_xzaglubh0trq_0
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2025-04-16T20:17:40
DS_xzaglubh0trq_0
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2025-04-16T21:51:46
DS_xzaglubh0trq_0
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2025-04-16T17:17:12
DS_xzaglubh0trq_0
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2025-04-16T18:26:36
DS_xzaglubh0trq_0
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2025-04-16T15:45:48
DS_xzaglubh0trq_0
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2025-04-16T21:37:22
DS_xzaglubh0trq_0
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2025-04-16T18:30:08
DS_xzaglubh0trq_0
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2025-04-17T18:06:06
DS_xzaglubh0trq_0
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2025-04-16T21:38:17
DS_xzaglubh0trq_0
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2025-04-16T17:10:53
DS_xzaglubh0trq_0
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2025-04-16T20:48:21
DS_xzaglubh0trq_0
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2025-04-16T21:29:37
DS_xzaglubh0trq_0
1
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2025-04-16T19:01:50
DS_xzaglubh0trq_0
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2025-04-16T17:16:57
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T20:43:32
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T17:29:14
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T21:52:07
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T21:14:40
DS_xzaglubh0trq_0
1
ORCA
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2025-04-16T16:29:35
DS_xzaglubh0trq_0
1
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DS_xzaglubh0trq_0
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2025-04-16T20:58:52
DS_xzaglubh0trq_0
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2025-04-16T18:47:53
DS_xzaglubh0trq_0
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2025-04-16T15:41:31
DS_xzaglubh0trq_0
1
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2025-04-16T21:14:40
DS_xzaglubh0trq_0
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2025-04-16T18:24:08
DS_xzaglubh0trq_0
1
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2025-04-16T20:16:40
DS_xzaglubh0trq_0
1
ORCA
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2025-04-16T21:37:22
DS_xzaglubh0trq_0
1
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DFT
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2025-04-16T21:13:40
DS_xzaglubh0trq_0
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2025-04-16T16:23:37
DS_xzaglubh0trq_0
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2025-04-16T21:43:16
DS_xzaglubh0trq_0
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2025-04-16T17:08:55
DS_xzaglubh0trq_0
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ORCA
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2025-04-16T17:27:47
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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2025-04-16T18:25:21
DS_xzaglubh0trq_0
1
ORCA
DFT
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C6H5N3
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2025-04-16T19:56:42
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T18:38:16
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T18:11:35
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T17:29:10
DS_xzaglubh0trq_0
1
ORCA
DFT
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C6H8N2O
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2025-04-16T15:44:14
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2025-04-16T20:51:24
DS_xzaglubh0trq_0
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2025-04-16T22:04:30
DS_xzaglubh0trq_0
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2025-04-16T16:28:27
DS_xzaglubh0trq_0
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2025-04-16T16:07:30
DS_xzaglubh0trq_0
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2025-04-16T17:45:47
DS_xzaglubh0trq_0
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2025-04-16T17:06:23
DS_xzaglubh0trq_0
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2025-04-16T21:38:17
DS_xzaglubh0trq_0
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2025-04-17T18:06:06
DS_xzaglubh0trq_0
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2025-04-16T18:09:37
DS_xzaglubh0trq_0
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C7H10O2
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2025-04-16T21:09:01
DS_xzaglubh0trq_0
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C5H3NO4
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2025-04-16T20:19:02
DS_xzaglubh0trq_0
1
ORCA
DFT
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C5H6N2O2
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2025-04-16T21:38:17
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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2025-04-16T17:11:08
DS_xzaglubh0trq_0
1
ORCA
DFT
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data/MD/6319/MD_3229520605418854899466319.json
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2025-04-16T21:43:25
DS_xzaglubh0trq_0
1
ORCA
DFT
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C7H10O2
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2025-04-16T17:12:24
DS_xzaglubh0trq_0
1
ORCA
DFT
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2025-04-16T18:29:13
DS_xzaglubh0trq_0
1
ORCA
DFT
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data/MD/1989/MD_2073118636858217117361989.json
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PO_4979174591344502189490215
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2025-04-17T18:16:17
DS_xzaglubh0trq_0
1
ORCA
DFT
-11,510.326172
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[]
null
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C7H10O2
C7H10O2
A10B7C2
[ "C", "H", "O" ]
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[ "4_comp_relenergy_c7o2h10_0.0_generated_2178" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/7591/MD_1044400158470489569567591.json
null
{"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": 0.014103038930329603, "hash": "1044400158470489569567591794887939705297148379434716100818241173024464100256117665817199638563355744675163955861469829890850716005153158040363424501366754", "id": "MD_104440015847048956...
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