Datasets:
colabfit
/
COMP6v2-wB97X-631Gd

Dataset card Data Studio Files
xet
Community
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property_id
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2025-04-16T16:02:27
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
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2025-04-16T21:38:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
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2025-04-16T20:26:41
DS_15m7etw1om8a_0
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2025-04-16T20:29:09
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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2025-04-16T18:12:42
DS_15m7etw1om8a_0
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2025-04-16T21:21:36
DS_15m7etw1om8a_0
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2025-04-16T16:45:47
DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T18:11:21
DS_15m7etw1om8a_0
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2025-04-16T18:13:42
DS_15m7etw1om8a_0
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DFT-wB97X
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data/MD/9897/MD_5853102921772987717449897.json
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{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_1003272462912161344088233
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2025-04-16T21:38:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,695.866763
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{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_1003298813921825716069163
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2025-04-16T16:07:25
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-20,891.955245
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/2198/MD_3790762476182180157632198.json
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PO_1003259117758043749644458
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2025-04-16T17:15:37
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,488.277179
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C6H8O3
A8B6C3
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data/MD/3206/MD_6880008875115372829943206.json
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PO_1003246655707847769298950
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2025-04-17T18:26:41
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-28,617.492472
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C5H5ClS
C5ClH5S
A5B5CD
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/0586/MD_5310233765071128816880586.json
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PO_1003206960432059930055506
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2025-04-17T18:16:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T16:33:20
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T18:47:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-18,040.299821
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2025-04-16T17:45:43
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_1003235347916735645577712
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2025-04-16T18:24:08
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T17:13:47
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-16T15:44:18
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T17:47:41
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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PO_1000011283095302862821958
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2025-04-16T16:07:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/8214/MD_7233989823413510044738214.json
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2025-04-16T17:35:49
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-12,416.194556
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/5232/MD_6908594840248332772345232.json
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PO_1000013563459679314050445
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2025-04-16T21:22:14
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T21:13:01
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T16:54:34
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-17T17:56:16
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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PO_1000063912681082593094518
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2025-04-16T20:04:36
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/2415/MD_1177666510505197762872415.json
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2025-04-16T21:37:17
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-15,124.299802
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PO_1000060579773181583220517
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2025-04-16T17:26:48
DS_15m7etw1om8a_0
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PO_1000094260005109553349436
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2025-04-16T20:18:09
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/0681/MD_7875255619180242385190681.json
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DS_15m7etw1om8a_0
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2025-04-16T21:37:22
DS_15m7etw1om8a_0
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DFT-wB97X
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C26Cl2H29N5O3
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/3786/MD_5245061681901822446103786.json
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PO_1000071872522340333464176
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2025-04-16T16:10:07
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-10,213.479167
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C3H2N2O2
C3H2N2O2
A3B2C2D2
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/8571/MD_8582641435104482896928571.json
null
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2025-04-16T17:14:08
DS_15m7etw1om8a_0
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2025-04-17T18:16:17
DS_15m7etw1om8a_0
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2025-04-16T21:56:50
DS_15m7etw1om8a_0
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2025-04-16T18:41:25
DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T16:33:14
DS_15m7etw1om8a_0
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2025-04-16T21:43:16
DS_15m7etw1om8a_0
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2025-04-16T21:52:07
DS_15m7etw1om8a_0
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2025-04-16T16:56:16
DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T15:23:12
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-16T15:42:51
DS_15m7etw1om8a_0
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2025-04-16T17:45:01
DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T15:18:37
DS_15m7etw1om8a_0
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2025-04-16T17:20:02
DS_15m7etw1om8a_0
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2025-04-16T16:42:47
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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DS_15m7etw1om8a_0
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2025-04-16T20:15:40
DS_15m7etw1om8a_0
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2025-04-16T15:14:08
DS_15m7etw1om8a_0
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2025-04-16T16:49:30
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-16T17:50:51
DS_15m7etw1om8a_0
1
Gaussian 09
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2025-04-16T21:51:00
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-16T21:38:17
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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2025-04-16T16:06:20
DS_15m7etw1om8a_0
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2025-04-16T20:36:03
DS_15m7etw1om8a_0
1
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DFT-wB97X
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PO_1000357624006897878247125
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2025-04-16T16:29:31
DS_15m7etw1om8a_0
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DFT-wB97X
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2025-04-16T21:30:02
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-13,754.174444
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2025-04-16T16:07:44
DS_15m7etw1om8a_0
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Gaussian 09
DFT-wB97X
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2025-04-16T18:14:37
DS_15m7etw1om8a_0
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2025-04-16T21:43:25
DS_15m7etw1om8a_0
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2025-04-16T21:30:02
DS_15m7etw1om8a_0
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2025-04-16T15:42:51
DS_15m7etw1om8a_0
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/8514/MD_5988613635668883162318514.json
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2025-04-16T17:08:25
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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C4H7NO2
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2025-04-16T17:29:14
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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DS_15m7etw1om8a_0
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2025-04-16T16:50:24
DS_15m7etw1om8a_0
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2025-04-16T16:55:27
DS_15m7etw1om8a_0
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data/MD/3206/MD_6880008875115372829943206.json
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2025-04-16T17:05:19
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
-33,364.587578
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C13H19ClN2O2
C13ClH19N2O2
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/7482/MD_6946164586052049335597482.json
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{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
PO_1000487743511636043501241
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2025-04-16T18:57:59
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/2558/MD_1488455085944029764362558.json
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2025-04-16T17:38:30
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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2025-04-16T15:44:22
DS_15m7etw1om8a_0
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2025-04-16T16:44:56
DS_15m7etw1om8a_0
1
Gaussian 09
DFT-wB97X
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data/MD/3206/MD_6880008875115372829943206.json
data/MD/8285/MD_4830418404296760731698285.json
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