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2025-04-16T21:23:51
DS_3td9plyix4ib_0
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2025-04-16T20:49:43
DS_3td9plyix4ib_0
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2025-04-16T18:01:59
DS_3td9plyix4ib_0
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Gaussian
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C5H10N2O2
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2025-04-16T17:52:40
DS_3td9plyix4ib_0
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Gaussian
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C5H6N2O2
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2025-04-16T21:14:40
DS_3td9plyix4ib_0
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Gaussian
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2025-04-16T21:51:46
DS_3td9plyix4ib_0
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Gaussian
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2025-04-16T17:10:51
DS_3td9plyix4ib_0
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2025-04-16T21:29:37
DS_3td9plyix4ib_0
1
Gaussian
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2025-04-16T16:54:17
DS_3td9plyix4ib_0
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2025-04-16T18:29:07
DS_3td9plyix4ib_0
1
Gaussian
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C5H8N2O
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PO_4321970514764461183658726
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2025-04-16T21:12:08
DS_3td9plyix4ib_0
1
Gaussian
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2025-04-16T19:03:49
DS_3td9plyix4ib_0
1
Gaussian
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PO_4320525328827696233398842
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2025-04-16T18:47:53
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,712.109114
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PO_4324789058852516301808501
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2025-04-16T21:04:14
DS_3td9plyix4ib_0
1
Gaussian
null
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C7H7NO
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PO_4315269823452741926438835
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2025-04-16T18:47:30
DS_3td9plyix4ib_0
1
Gaussian
null
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C6H8N2O
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PO_4314410406392383254473073
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2025-04-17T18:48:22
DS_3td9plyix4ib_0
1
Gaussian
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C7H13NO
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PO_4317676098797750823310163
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2025-04-16T21:27:46
DS_3td9plyix4ib_0
1
Gaussian
null
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C7H13NO
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4
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PO_4327689781800922233457103
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2025-04-16T21:43:25
DS_3td9plyix4ib_0
1
Octopus
DFT
-2,025.819822
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[]
null
null
null
null
null
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CO_4870193988345429042488157
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C5H7NO2
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PO_4333815986088161178276898
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2025-04-16T21:28:46
DS_3td9plyix4ib_0
1
Gaussian
null
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C5H7N3O
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PO_4325404628538976474349594
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2025-04-16T17:45:47
DS_3td9plyix4ib_0
1
Gaussian
null
-11,445.795882
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CO_4801500082972665720339518
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C6H12N2O
C6H12N2O
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PO_4337307178396555985925958
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2025-04-16T21:37:17
DS_3td9plyix4ib_0
1
Gaussian
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C6H5NO2
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2025-04-16T18:25:21
DS_3td9plyix4ib_0
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Gaussian
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C7H11NO
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2025-04-16T16:56:16
DS_3td9plyix4ib_0
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CH3NO
CH3NO
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2025-04-16T17:26:47
DS_3td9plyix4ib_0
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Gaussian
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C6H6N2O
C6H6N2O
A6B6C2D
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2025-04-16T20:58:52
DS_3td9plyix4ib_0
1
Gaussian
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CH3NO2
CH3NO2
A3B2CD
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2025-04-16T17:32:46
DS_3td9plyix4ib_0
1
Gaussian
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C6H8N2O
C6H8N2O
A8B6C2D
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PO_4374680580957151653807418
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2025-04-16T16:41:55
DS_3td9plyix4ib_0
1
Gaussian
null
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C5H9NO3
C5H9NO3
A9B5C3D
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PO_4375994930494478110907008
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2025-04-16T18:16:44
DS_3td9plyix4ib_0
1
Gaussian
null
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C6H10N2O
C6H10N2O
A10B6C2D
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PO_4375987952533626595065894
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2025-04-16T21:13:01
DS_3td9plyix4ib_0
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Gaussian
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C5H7N3O
C5H7N3O
A7B5C3D
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PO_4368191330223861254238298
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2025-04-16T15:44:28
DS_3td9plyix4ib_0
1
Gaussian
null
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C5H6N2O2
C5H6N2O2
A6B5C2D2
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PO_4373671812434459180368210
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2025-04-16T21:13:40
DS_3td9plyix4ib_0
1
Gaussian
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C5H7NO3
C5H7NO3
A7B5C3D
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null
null
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PO_4378826801661854926243409
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2025-04-16T15:44:05
DS_3td9plyix4ib_0
1
Octopus
DFT
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C5H6N2O
C5H6N2O
A6B5C2D
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2025-04-16T17:10:24
DS_3td9plyix4ib_0
1
Gaussian
null
-11,343.791995
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C6H6N2O
C6H6N2O
A6B6C2D
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PO_4394251753014919499243076
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2025-04-16T21:27:22
DS_3td9plyix4ib_0
1
Gaussian
null
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C6H7NO
C6H7NO
A7B6CD
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PO_4394617157916990172247524
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2025-04-16T21:09:01
DS_3td9plyix4ib_0
1
Gaussian
null
-9,938.556757
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null
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CO_1090460073877421317486015
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C6H11NO
C6H11NO
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PO_4404874455780623271489985
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2025-04-16T21:44:51
DS_3td9plyix4ib_0
1
Gaussian
null
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null
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CO_1304128248278752265472051
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CH3NO
CH3NO
A3BCD
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PO_4398997757862740280420547
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2025-04-16T21:51:46
DS_3td9plyix4ib_0
1
Gaussian
null
-9,272.469092
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null
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CO_7298401836078835425312447
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C4H6N2O
C4H6N2O
A6B4C2D
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13
4
0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4406859222396530076287783
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2025-04-16T21:44:51
DS_3td9plyix4ib_0
1
Gaussian
null
-13,332.686148
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null
null
null
null
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CO_9902438068236109275882798
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C4H4N2O3
C4H4N2O3
A4B4C3D2
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13
4
0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4406378639078808230087662
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2025-04-16T17:10:53
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,786.928394
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[]
null
null
null
null
null
null
null
null
null
CO_7059189159293171896269472
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C6H9NO
C6H9NO
A9B6CD
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17
4
0
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null
data/MD/8305/MD_3844258920615407798638305.json
null
null
null
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PO_4407827785285185787829295
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2025-04-16T20:03:29
DS_3td9plyix4ib_0
1
Gaussian
null
-11,782.054827
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null
null
null
null
null
null
null
null
null
CO_1349885730954237952803706
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C5H5N3O
C5H5N3O
A5B5C3D
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14
4
0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4428539581313581011021606
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2025-04-16T16:08:27
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,525.088214
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[]
null
null
null
null
null
null
null
null
null
CO_8047028053480788339354974
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C5H3NO
C5H3NO
A5B3CD
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10
4
0
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null
data/MD/9866/MD_1050083842533186217009866.json
null
null
null
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
PO_4800466317144509541990541
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2025-04-16T18:46:38
DS_3td9plyix4ib_0
1
Gaussian
null
-11,982.848324
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null
null
null
null
null
null
null
null
null
CO_6766126941863709300962188
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C6H11NO2
C6H11NO2
A11B6C2D
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20
4
0
[ 0, 0, 0 ]
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4800423784926481354618026
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2025-04-16T15:45:03
DS_3td9plyix4ib_0
1
Gaussian
null
-11,007.748225
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null
null
null
null
null
null
null
null
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CO_5775935369065716282696212
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C7H13NO
C7H13NO
A13B7CD
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22
4
0
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2025-04-16T18:47:56
DS_3td9plyix4ib_0
1
Gaussian
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2025-04-16T17:07:04
DS_3td9plyix4ib_0
1
Gaussian
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PO_4419781383597253448603376
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2025-04-16T15:18:43
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,777.51899
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null
null
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null
null
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CO_9292024420460910448937390
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C6H9NO
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2025-04-16T16:21:06
DS_3td9plyix4ib_0
1
Gaussian
null
-12,964.037213
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null
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C5H9NO3
C5H9NO3
A9B5C3D
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PO_4416013554938290354788243
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2025-04-16T15:45:50
DS_3td9plyix4ib_0
1
Gaussian
null
-10,276.114305
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[]
null
null
null
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null
null
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null
CO_1098459160148889857149805
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C5H4N2O
C5H4N2O
A5B4C2D
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12
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null
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null
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PO_4416441444979651569007060
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2025-04-16T17:41:42
DS_3td9plyix4ib_0
1
Gaussian
null
-9,874.073806
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null
null
null
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null
CO_1012541434623855437868635
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C6H7NO
C6H7NO
A7B6CD
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15
4
0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4413321142064892060943549
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2025-04-16T21:44:51
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,788.470059
[]
[]
null
null
null
null
null
null
null
null
null
CO_1210347517191491175040644
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C6H9NO
C6H9NO
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4
0
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null
data/MD/8305/MD_3844258920615407798638305.json
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null
null
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PO_4819414095514860236380105
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2025-04-16T21:44:51
DS_3td9plyix4ib_0
1
Gaussian
null
-11,954.082048
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null
null
null
null
null
null
null
null
null
CO_4955828706498559993294404
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C6H9NO2
C6H9NO2
A9B6C2D
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18
4
0
[ 0, 0, 0 ]
[ "CHON_4617" ]
null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4827696264739738306753726
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2025-04-16T20:26:41
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,776.805348
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[]
null
null
null
null
null
null
null
null
null
CO_1927777644804210297222606
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C6H9NO
C6H9NO
A9B6CD
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17
4
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null
data/MD/9866/MD_1050083842533186217009866.json
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null
null
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PO_4818283529123062863443404
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2025-04-16T16:07:11
DS_3td9plyix4ib_0
1
Gaussian
null
-10,974.883597
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[]
null
null
null
null
null
null
null
null
null
CO_3776930016526370126893192
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C7H11NO
C7H11NO
A11B7CD
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20
4
0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4822198491518505034890602
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2025-04-16T15:44:14
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,854.710472
[]
[]
null
null
null
null
null
null
null
null
null
CO_2243729298519937927916520
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C5H6N2O
C5H6N2O
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2025-04-16T19:00:55
DS_3td9plyix4ib_0
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C7H11NO
C7H11NO
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2025-04-16T16:29:11
DS_3td9plyix4ib_0
1
Gaussian
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C7H11NO
C7H11NO
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2025-04-16T16:03:20
DS_3td9plyix4ib_0
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Gaussian
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C6H9NO
C6H9NO
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PO_4865300401962141456085902
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2025-04-16T16:07:32
DS_3td9plyix4ib_0
1
Gaussian
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C4H6N2O3
C4H6N2O3
A6B4C3D2
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PO_4862071942749916833094230
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2025-04-16T18:05:53
DS_3td9plyix4ib_0
1
Gaussian
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C7H7NO
C7H7NO
A7B7CD
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PO_4846568850933413694539217
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2025-04-16T15:43:39
DS_3td9plyix4ib_0
1
Gaussian
null
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CO_3781938529927556275816095
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C4H5NO
C4H5NO
A5B4CD
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data/MD/3492/MD_2464610594995880892303492.json
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null
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PO_4842849180443787121074098
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2025-04-16T17:18:25
DS_3td9plyix4ib_0
1
Octopus
DFT
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C3HN3O
C3HN3O
A3B3CD
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4
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data/MD/8305/MD_3844258920615407798638305.json
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null
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PO_4863517495045318394678487
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2025-04-16T18:48:00
DS_3td9plyix4ib_0
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Gaussian
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C7H9NO
C7H9NO
A9B7CD
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PO_4866432634181974182332729
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2025-04-16T21:43:16
DS_3td9plyix4ib_0
1
Gaussian
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C6H11NO
C6H11NO
A11B6CD
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PO_4871454932313289240701184
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2025-04-16T21:43:25
DS_3td9plyix4ib_0
1
Gaussian
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C7H9NO
C7H9NO
A9B7CD
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PO_4870317858494059038639145
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2025-04-16T18:14:58
DS_3td9plyix4ib_0
1
Gaussian
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C6H9NO2
C6H9NO2
A9B6C2D
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18
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0
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4854099982154583667920409
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2025-04-16T16:29:44
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,778.125472
[]
[]
null
null
null
null
null
null
null
null
null
CO_9886736537072687660538094
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C6H9NO
C6H9NO
A9B6CD
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4
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null
data/MD/9866/MD_1050083842533186217009866.json
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null
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PO_4884028461885552313390545
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2025-04-16T20:20:36
DS_3td9plyix4ib_0
1
Gaussian
null
-8,696.979728
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[]
null
null
null
null
null
null
null
null
null
CO_5432851183045712272384352
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CH3NO3
CH3NO3
A3B3CD
[ "C", "H", "N", "O" ]
[ 0.125, 0.375, 0.125, 0.375 ]
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8
4
0
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[ "CHON_1812" ]
null
data/MD/3492/MD_2464610594995880892303492.json
null
null
null
{"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"}
PO_4887214618820943010897311
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2025-04-16T16:51:12
DS_3td9plyix4ib_0
1
Gaussian
null
-11,748.648133
[]
[]
null
null
null
null
null
null
null
null
null
CO_1211466396339133484445985
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C5H3N3O
C5H3N3O
A5B3C3D
[ "C", "H", "N", "O" ]
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12
4
0
[ 0, 0, 0 ]
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4882238536335882174628941
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2025-04-16T17:04:26
DS_3td9plyix4ib_0
1
Gaussian
null
-9,872.393447
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[]
null
null
null
null
null
null
null
null
null
CO_6710327598013934137921272
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C6H7NO
C6H7NO
A7B6CD
[ "C", "H", "N", "O" ]
[ 0.4, 0.4666666666666667, 0.06666666666666667, 0.06666666666666667 ]
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15
4
0
[ 0, 0, 0 ]
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null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
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PO_4882390117107081121946919
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2025-04-16T18:52:56
DS_3td9plyix4ib_0
1
Gaussian
null
-12,357.072175
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[]
null
null
null
null
null
null
null
null
null
CO_1228753578012535772680845
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C5H6N2O2
C5H6N2O2
A6B5C2D2
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.4, 0.13333333333333333, 0.13333333333333333 ]
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15
4
0
[ 0, 0, 0 ]
[ "CHON_3132" ]
null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4877348350718187756924103
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2025-04-16T17:39:39
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,844.424841
[]
[]
null
null
null
null
null
null
null
null
null
CO_2472939765192191024256436
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C6H13NO
C6H13NO
A13B6CD
[ "C", "H", "N", "O" ]
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21
4
0
[ 0, 0, 0 ]
[ "CHON_1790" ]
null
data/MD/9866/MD_1050083842533186217009866.json
null
null
null
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
PO_4874401191761332757943934
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2025-04-16T20:25:42
DS_3td9plyix4ib_0
1
Gaussian
null
-11,008.394129
[]
[]
null
null
null
null
null
null
null
null
null
CO_6126521216391627431188829
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C7H13NO
C7H13NO
A13B7CD
[ "C", "H", "N", "O" ]
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22
4
0
[ 0, 0, 0 ]
[ "CHON_2568" ]
null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4883746235913143380945668
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2025-04-16T19:05:49
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,920.270601
[]
[]
null
null
null
null
null
null
null
null
null
CO_1850280288580241264885907
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C5H10N2O
C5H10N2O
A10B5C2D
[ "C", "H", "N", "O" ]
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18
4
0
[ 0, 0, 0 ]
[ "CHON_910" ]
null
data/MD/8305/MD_3844258920615407798638305.json
null
null
null
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
PO_4892458009427689900053690
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2025-04-16T20:29:09
DS_3td9plyix4ib_0
1
Gaussian
null
-12,018.574949
[]
[]
null
null
null
null
null
null
null
null
null
CO_1150100680978638168557237
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C6H13NO2
C6H13NO2
A13B6C2D
[ "C", "H", "N", "O" ]
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22
4
0
[ 0, 0, 0 ]
[ "CHON_5165" ]
null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4891734933559374721731200
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2025-04-16T21:52:07
DS_3td9plyix4ib_0
1
Gaussian
null
-11,782.606497
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[]
null
null
null
null
null
null
null
null
null
CO_3387073498821943958985254
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C5H5N3O
C5H5N3O
A5B5C3D
[ "C", "H", "N", "O" ]
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14
4
0
[ 0, 0, 0 ]
[ "CHON_2108" ]
null
data/MD/3233/MD_2603606962396995252223233.json
null
null
null
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
PO_4891460809540352022394751
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2025-04-16T16:57:08
DS_3td9plyix4ib_0
1
Gaussian
null
-9,906.261234
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[]
null
null
null
null
null
null
null
null
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2025-04-16T21:09:01
DS_3td9plyix4ib_0
1
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data/MD/9866/MD_1050083842533186217009866.json
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null
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2025-04-16T17:48:04
DS_3td9plyix4ib_0
1
Octopus
DFT
-1,623.192146
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