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float64
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chemical_formula_reduced
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chemical_formula_anonymous
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PO_1134151321222784407043776
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2025-04-16T17:10:51
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,678.775992
[]
[]
null
null
null
null
null
null
null
null
null
CO_1085525152422138970319922
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C24H34Co2N8O6P3
C24Co2H34N8O6P3
A34B24C8D6E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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77
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null
null
null
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PO_5876046395031244930325074
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2025-04-16T16:44:56
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-186,801.790936
[]
[]
null
null
null
null
null
null
null
null
null
CO_6272264602558428873362372
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C25H34Cl3Co2N5O6P3
C25Cl3Co2H34N5O6P3
A34B25C6D5E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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78
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null
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null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1136443752521096565026944
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2025-04-16T21:14:40
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-141,629.882851
[]
[]
null
null
null
null
null
null
null
null
null
CO_6033298547185516539011771
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C13H44Co2N4O9P3
C13Co2H44N4O9P3
A44B13C9D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1136785414052136557070071
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2025-04-16T20:48:59
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,324.033697
[]
[]
null
null
null
null
null
null
null
null
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CO_6029097744289707810139761
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C15H34Co2N4O8P3S
C15Co2H34N4O8P3S
A34B15C8D4E3F2G
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67
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1136632578051971452905433
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2025-04-16T17:25:18
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-159,141.944399
[]
[]
null
null
null
null
null
null
null
null
null
CO_1185762056572695711002079
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C24H54Co2N8O9P3
C24Co2H54N8O9P3
A54B24C9D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
[ 0.24, 0.02, 0.54, 0.08, 0.09, 0.03 ]
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100
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5901976688551457266920643
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2025-04-16T21:37:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-157,396.513635
[]
[]
null
null
null
null
null
null
null
null
null
CO_7084679073240208856493521
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C18H43Co2N7O12P3
C18Co2H43N7O12P3
A43B18C12D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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85
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5901756997701567801237949
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2025-04-16T19:04:44
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-139,878.72107
[]
[]
null
null
null
null
null
null
null
null
null
CO_1316277495910751952641618
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C16H31Co2N5O6P3
C16Co2H31N5O6P3
A31B16C6D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1135199051890718129204541
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2025-04-16T21:51:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-177,879.682883
[]
[]
null
null
null
null
null
null
null
null
null
CO_6532638756633499428108318
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C22H45Co2N3O7P3S3
C22Co2H45N3O7P3S3
A45B22C7D3E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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85
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[ "dihydrofuran_hydrothiazine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1137558657031489199639468
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2025-04-16T21:12:08
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-185,798.669585
[]
[]
null
null
null
null
null
null
null
null
null
CO_1112069544293992914288777
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C24H36Cl3Co2N5O6P3
C24Cl3Co2H36N5O6P3
A36B24C6D5E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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null
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PO_1137188780915434756409493
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2025-04-16T17:13:10
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,269.548404
[]
[]
null
null
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null
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null
null
null
CO_1657340938456650317441394
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C16H34Co2N4O6P3S
C16Co2H34N4O6P3S
A34B16C6D4E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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66
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data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_1139520337067167864286556
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2025-04-16T20:48:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-165,636.128398
[]
[]
null
null
null
null
null
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null
null
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CO_1184493275419931930445913
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C20H45Co2N7O15P3
C20Co2H45N7O15P3
A45B20C15D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
null
null
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PO_1139589151952576321661708
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2025-04-16T18:22:38
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-176,180.642879
[]
[]
null
null
null
null
null
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null
null
null
CO_1022068870150413568904151
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C19H40Co2N4O7P3S3
C19Co2H40N4O7P3S3
A40B19C7D4E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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78
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_1139280262838183134647379
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2025-04-16T17:11:10
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-168,746.396188
[]
[]
null
null
null
null
null
null
null
null
null
CO_7511219023091121317538588
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C27H51Co2NO12P3S
C27Co2H51NO12P3S
A51B27C12D3E2FG
[ "C", "Co", "H", "N", "O", "P", "S" ]
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97
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data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5948221386451402303528855
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2025-04-16T17:34:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-193,260.623562
[]
[]
null
null
null
null
null
null
null
null
null
CO_6770286286760505161438960
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C32H45Co2N5O8P3S3
C32Co2H45N5O8P3S3
A45B32C8D5E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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98
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0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5952493579046011435023903
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2025-04-16T20:09:21
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,632.65608
[]
[]
null
null
null
null
null
null
null
null
null
CO_2306044707225260899663645
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C10H25Co2N3O7P3
C10Co2H25N3O7P3
A25B10C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
[ 0.2, 0.04, 0.5, 0.06, 0.14, 0.06 ]
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50
6
0
[ 0, 0, 0 ]
[ "methanol_hydrocyanide_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1140027855576641922159401
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2025-04-16T20:53:37
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,848.709457
[]
[]
null
null
null
null
null
null
null
null
null
CO_1099135369569459661580530
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C29H51Co2N5O10P3
C29Co2H51N5O10P3
A51B29C10D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
[ 0.29, 0.02, 0.51, 0.05, 0.1, 0.03 ]
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100
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0
[ 0, 0, 0 ]
[ "antipyrine_hydrooxazine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5960440934445436146219429
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2025-04-16T20:58:52
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-156,352.270356
[]
[]
null
null
null
null
null
null
null
null
null
CO_5813092422280386377291359
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C25H48Co2O13P3
C25Co2H48O13P3
A48B25C13D3E2
[ "C", "Co", "H", "O", "P" ]
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91
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[ 0, 0, 0 ]
[ "carbonyl_caprolactone_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5942015788165860558150850
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2025-04-16T21:30:02
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,161.510495
[]
[]
null
null
null
null
null
null
null
null
null
CO_8342286956343124505295076
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[ false, false, false ]
C18H37Co2N7O9P3
C18Co2H37N7O9P3
A37B18C9D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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2025-04-16T18:47:56
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-166,671.561147
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CO_1139992462258179365835726
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C41H52Co2N4O7P3
C41Co2H52N4O7P3
A52B41C7D4E3F2
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PO_5967462444097981235280014
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2025-04-16T21:28:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-154,079.376017
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null
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CO_1056469071952290741072448
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C8H33Co2O7P6
C8Co2H33O7P6
A33B8C7D6E2
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PO_1143177274457142683680979
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2025-04-16T21:22:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,315.237847
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null
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CO_1338071363472678890578823
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C8H30Co2O10P3
C8Co2H30O10P3
A30B10C8D3E2
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PO_1142406090073533652856191
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2025-04-16T21:37:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-144,021.030853
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null
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CO_8432521704048717391736851
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C17H39Co2N7O6P3
C17Co2H39N7O6P3
A39B17C7D6E3F2
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PO_1142536836693502370191241
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2025-04-16T17:45:47
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-143,765.485625
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null
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CO_9869013151374734189395509
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C15H48Co2N4O9P3
C15Co2H48N4O9P3
A48B15C9D4E3F2
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PO_5981076993918878205654139
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2025-04-16T21:17:28
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,193.737322
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null
null
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CO_9944729959705026147191179
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C10H32Co2N4O6P3
C10Co2H32N4O6P3
A32B10C6D4E3F2
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PO_5988638430490297037834939
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2025-04-16T20:46:51
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-141,563.614174
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null
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CO_1239589763637585302197121
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C13H40Co2N4O9P3
C13Co2H40N4O9P3
A40B13C9D4E3F2
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PO_5982619749779713171391235
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2025-04-16T20:58:52
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_8192743054680091562729512
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C22H46Co2N6O7P3
C22Co2H46N6O7P3
A46B22C7D6E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1144389899893391147944489
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2025-04-16T22:03:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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null
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CO_1132920689437638568031973
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C11H37Co2N5O9P3
C11Co2H37N5O9P3
A37B11C9D5E3F2
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67
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null
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null
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PO_1144377917298931870922936
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2025-04-16T16:52:27
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-157,790.125735
[]
[]
null
null
null
null
null
null
null
null
null
CO_1068260864088661473654255
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C22H53Co2N3O13P3
C22Co2H53N3O13P3
A53B22C13D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1145448928628273777083014
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2025-04-16T17:54:28
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,666.586528
[]
[]
null
null
null
null
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null
null
null
null
CO_1131737801525767126629021
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C21H49Co2NO12P3
C21Co2H49NO12P3
A49B21C12D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1145077170440836139485619
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2025-04-16T18:14:37
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,826.757006
[]
[]
null
null
null
null
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null
null
CO_6372458961823195509019118
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C24H55Co2NO11P3
C24Co2H55NO11P3
A55B24C11D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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96
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1145205022314053464106111
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2025-04-16T16:25:16
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-144,741.80191
[]
[]
null
null
null
null
null
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null
null
null
CO_1269529461136694326629356
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C14H46Co2N4O10P3
C14Co2H46N4O10P3
A46B14C10D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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79
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
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PO_1147196092147359089411690
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2025-04-16T17:17:21
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-143,571.505695
[]
[]
null
null
null
null
null
null
null
null
null
CO_2312349579586432652011336
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C15H36Co2N4O9P3
C15Co2H36N4O9P3
A36B15C9D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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69
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
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PO_1147595386337280075527531
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2025-04-16T18:26:34
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-148,285.768825
[]
[]
null
null
null
null
null
null
null
null
null
CO_9978254531261338815850033
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C19H37Co2N3O10P3
C19Co2H37N3O10P3
A37B19C10D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
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PO_1146666020495104581706813
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2025-04-16T20:41:36
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,964.471634
[]
[]
null
null
null
null
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null
null
null
CO_6571678467790223773199485
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C27H61Co2N7O11P3
C27Co2H61N7O11P3
A61B27C11D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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111
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_6012396132596379300709811
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2025-04-17T18:37:27
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-165,635.490509
[]
[]
null
null
null
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null
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null
null
null
CO_1292368579296661014653719
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C20H45Co2N7O15P3
C20Co2H45N7O15P3
A45B20C15D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_6008320500238516258273145
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2025-04-16T16:23:37
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-178,420.060192
[]
[]
null
null
null
null
null
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null
null
null
CO_2875756498367468802021067
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C42H59Co2N7O10P3
C42Co2H59N7O10P3
A59B42C10D7E3F2
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2025-04-16T17:10:53
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,907.264269
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null
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CO_2525096348296001773849141
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C22H40Co2N2O9P3
C22Co2H40N2O9P3
A40B22C9D3E2F2
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2025-04-16T20:22:20
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_3388585115101380454290920
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C18H46Co2N4O14P3S3
C18Co2H46N4O14P3S3
A46B18C14D4E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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null
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PO_5945722221936263695610022
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2025-04-16T20:35:09
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,408.767163
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null
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CO_4876430169905662564074646
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C22H49Co2N7O7P3
C22Co2H49N7O7P3
A49B22C7D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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90
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PO_5922616497602511273970349
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2025-04-16T18:43:26
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-178,637.404226
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[]
null
null
null
null
null
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null
CO_6296385805161213986192267
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C29H54Co2N8O16P3
C29Co2H54N8O16P3
A54B29C16D8E3F2
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112
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null
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PO_5938953449841832482113911
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2025-04-16T20:48:21
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,746.106876
[]
[]
null
null
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null
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null
null
CO_3783687314915598755501041
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C19H38Co2N4O9P3
C19Co2H38N4O9P3
A38B19C9D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_5934030193147571642955971
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2025-04-16T20:50:01
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,397.74477
[]
[]
null
null
null
null
null
null
null
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null
CO_5106386530832052527114620
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C20H43Co2N5O10P3
C20Co2H43N5O10P3
A43B20C10D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1149762510354489492956264
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2025-04-16T21:38:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-137,048.587288
[]
[]
null
null
null
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CO_1039907847569633107169499
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C13H37Co2NO9P3
C13Co2H37NO9P3
A37B13C9D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_1150318689935647819694240
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2025-04-16T16:33:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-186,371.673292
[]
[]
null
null
null
null
null
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null
null
CO_7289816229648358481017677
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C24H37Cl3Co2N4O7P3
C24Cl3Co2H37N4O7P3
A37B24C7D4E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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80
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1148558596837913269133274
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2025-04-16T21:27:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,065.295522
[]
[]
null
null
null
null
null
null
null
null
null
CO_1284231574862341575731750
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C20H35Co2N7O6P3
C20Co2H35N7O6P3
A35B20C7D6E3F2
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73
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PO_1148869621427547271988008
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2025-04-16T18:03:13
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,800.228038
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null
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CO_8283346710570191856931434
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C21H48Co2N8O6P3
C21Co2H48N8O6P3
A48B21C8D6E3F2
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2025-04-16T16:32:13
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-146,904.168905
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null
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null
null
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CO_1737479008865871984815188
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C21H42Co2N2O9P3
C21Co2H42N2O9P3
A42B21C9D3E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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79
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PO_6025280796188058578734100
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2025-04-16T21:52:07
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-175,536.556093
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null
null
null
null
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null
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CO_2243652858824793606224723
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C42H54Co2N3O7P4
C42Co2H54N3O7P4
A54B42C7D4E3F2
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112
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PO_6030434561230442109821241
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2025-04-16T15:43:44
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-160,636.4387
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[]
null
null
null
null
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null
null
null
CO_3689106680438434085173540
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C32H60Co2N2O10P3
C32Co2H60N2O10P3
A60B32C10D3E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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109
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PO_6051676248317194712854553
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2025-04-16T17:52:40
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,212.932884
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[]
null
null
null
null
null
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null
CO_1261510994648578714407455
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C18H43Co2N7O8P3
C18Co2H43N7O8P3
A43B18C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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81
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data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_6046515037541740007965890
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2025-04-16T22:03:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-155,196.272146
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[]
null
null
null
null
null
null
null
null
null
CO_8638674050991687568311163
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C17H49Co2N3O9P3S
C17Co2H49N3O9P3S
A49B17C9D3E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_6055541882630672801962851
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2025-04-16T21:37:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-192,184.128859
[]
[]
null
null
null
null
null
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null
null
CO_6063856666130806553213090
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C26H38Co2N4O6P3S4
C26Co2H38N4O6P3S4
A38B26C6D4E4F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1153682834655113175795044
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2025-04-16T17:21:07
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-144,741.803298
[]
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null
null
null
null
null
null
null
null
null
CO_2627329049378574568595941
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C14H46Co2N4O10P3
C14Co2H46N4O10P3
A46B14C10D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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79
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0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_6048050821549349125972883
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2025-04-16T15:45:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-153,786.819277
[]
[]
null
null
null
null
null
null
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null
null
CO_1141754504690017428370264
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C23H40Co2N8O7P3
C23Co2H40N8O7P3
A40B23C8D7E3F2
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PO_1152415417437928214035316
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2025-04-16T20:22:06
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-145,726.756994
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null
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null
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CO_9578595436705532717765947
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C21H38Co2N4O7P3
C21Co2H38N4O7P3
A38B21C7D4E3F2
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PO_6068231621966993457738080
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2025-04-16T15:42:57
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-155,196.273425
[]
[]
null
null
null
null
null
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null
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null
CO_1374145148827440005476437
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C17H49Co2N3O9P3S
C17Co2H49N3O9P3S
A49B17C9D3E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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PO_6085922857232122826438837
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2025-04-16T20:49:43
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,167.925359
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null
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CO_4038656591092737438140205
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C18H43Co2N7O7P3
C18Co2H43N7O7P3
A43B18C7D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1154109566171977574077274
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2025-04-16T16:32:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,630.912299
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null
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CO_1278484307665024088547355
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C24H47Co2N7O11P3
C24Co2H47N7O11P3
A47B24C11D7E3F2
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94
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PO_6105001393629110319995961
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2025-04-16T21:22:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,830.760875
[]
[]
null
null
null
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CO_4034869140232831563873931
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C10H37Co2N3O7P3
C10Co2H37N3O7P3
A37B10C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1155248447710848754274304
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2025-04-16T20:58:52
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-178,883.061762
[]
[]
null
null
null
null
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CO_1103765700793732481994739
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C43H58Co2N8O9P3
C43Co2H58N8O9P3
A58B43C9D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1155925568285490069626307
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2025-04-16T21:27:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-165,886.353202
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[]
null
null
null
null
null
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CO_2437632094647746879277526
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C42H66Co2N4O6P3
C42Co2H66N4O6P3
A66B42C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1154599976164487901015654
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2025-04-16T17:25:54
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-133,898.785518
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[]
null
null
null
null
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CO_6371939406520091702227373
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C11H39Co2N3O7P3
C11Co2H39N3O7P3
A39B11C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
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{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_6098941201333770921122989
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2025-04-16T21:22:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-160,131.241331
[]
[]
null
null
null
null
null
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CO_7784383571056608655293444
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C29H48Co2N8O7P3
C29Co2H48N8O7P3
A48B29C8D7E3F2
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PO_6101871566710047225731614
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2025-04-16T17:10:53
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-146,125.419446
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CO_2226305785865302980091696
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C19H41Co2N7O6P3
C19Co2H41N7O6P3
A41B19C7D6E3F2
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PO_6110052591918890319095938
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2025-04-16T21:14:40
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-191,225.370476
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null
null
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CO_6524443156180444665934258
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C21H46Co2N4O8P3S4
C21Co2H46N4O8P3S4
A46B21C8D4E4F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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PO_1158427679004879963406250
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2025-04-16T21:56:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-142,169.662436
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null
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CO_1535887834534250510095149
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C13H43Co2N3O10P3
C13Co2H43N3O10P3
A43B13C10D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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74
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PO_1157034304278846465725134
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2025-04-16T16:54:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-193,002.99786
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[]
null
null
null
null
null
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CO_8288301430502458392059740
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C25H38Cl3Co2N5O9P3
C25Cl3Co2H38N5O9P3
A38B25C9D5E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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85
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PO_1157873563241792797688922
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2025-04-16T18:29:07
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-140,637.959857
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[]
null
null
null
null
null
null
null
null
null
CO_1277201594034308266601562
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C9H33Co2O9P4
C9Co2H33O9P4
A33B9C9D4E2
[ "C", "Co", "H", "O", "P" ]
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57
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1158392716746783579289981
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2025-04-16T21:44:51
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-130,089.992659
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[]
null
null
null
null
null
null
null
null
null
CO_4163808772906138932578114
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C8H30Co2N4O6P3
C8Co2H30N4O6P3
A30B8C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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53
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[ 0, 0, 0 ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1158505816702575373238547
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2025-04-16T17:17:21
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-183,225.415886
[]
[]
null
null
null
null
null
null
null
null
null
CO_4915736241016287310695451
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C23H33Cl3Co2N4O6P3
C23Cl3Co2H33N4O6P3
A33B23C6D4E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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74
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_1159533408400768990904609
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2025-04-16T18:10:42
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-150,177.672793
[]
[]
null
null
null
null
null
null
null
null
null
CO_2675122980985228288004783
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C21H37Co2N7O7P3
C21Co2H37N7O7P3
A37B21C7D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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77
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0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1159482327373604160966994
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2025-04-16T20:32:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,154.014276
[]
[]
null
null
null
null
null
null
null
null
null
CO_1013816721656976260655888
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C20H35Co2N7O8P3
C20Co2H35N7O8P3
A35B20C8D7E3F2
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2025-04-16T17:18:55
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_1729125841949377758302625
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C24H42Co2N3O6P4S3
C24Co2H42N3O6P4S3
A42B24C6D4E3F3G2
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2025-04-16T15:14:03
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_5992844626728184356887535
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C27H43Co2N3O8P3S3
C27Co2H43N3O8P3S3
A43B27C8D3E3F3G2
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PO_6136074835223628436495635
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2025-04-16T21:38:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-145,759.603477
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null
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CO_2143012357619572353495018
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C21H40Co2N4O7P3
C21Co2H40N4O7P3
A40B21C7D4E3F2
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PO_6128269649177966737646488
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2025-04-16T16:32:15
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,135.16258
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null
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CO_1319438650929840012465383
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C22H35Co2N7O6P3
C22Co2H35N7O6P3
A35B22C7D6E3F2
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PO_1159748956272507641707065
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2025-04-16T20:58:52
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-184,966.07731
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null
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CO_5436468920878920007166519
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C19H40Co2N4O6P3S4
C19Co2H40N4O6P3S4
A40B19C6D4E4F3G2
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PO_1161344162932625518774925
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2025-04-16T16:33:06
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,222.81466
[]
[]
null
null
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CO_3143151222168235257093692
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C21H37Co2N7O8P3
C21Co2H37N7O8P3
A37B21C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_6143420275410819811611351
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2025-04-16T20:22:20
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,032.751573
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[]
null
null
null
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CO_1017312034866704280870006
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C40H45Co2N3O7P3
C40Co2H45N3O7P3
A45B40C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_1161858926172326950598963
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2025-04-16T21:37:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-154,607.797732
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null
null
null
null
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null
CO_1313170623506732455802245
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C9H36Co2NO6P6
C9Co2H36NO6P6
A36B9C6D6E2F
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1162152867849459285044659
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2025-04-16T17:29:28
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-154,108.481153
[]
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null
null
null
null
null
null
null
null
null
CO_1117342147159665156012292
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C22H44Co2N2O12P3
C22Co2H44N2O12P3
A44B22C12D3E2F2
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85
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PO_1162283962809905245343983
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2025-04-16T16:02:27
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-153,547.18324
[]
[]
null
null
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CO_1209899485854723232025983
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C27H45Co2N5O7P3
C27Co2H45N5O7P3
A45B27C7D5E3F2
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PO_1163325002405556910265794
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2025-04-16T21:22:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-156,308.405302
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null
null
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CO_2790165785312568967276230
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C23H35Co2N7O9P3
C23Co2H35N7O9P3
A35B23C9D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1161372322153030469201698
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2025-04-16T21:13:01
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-187,514.133239
[]
[]
null
null
null
null
null
null
null
null
null
CO_7836211980264332569778900
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C18H46Co2N4O13P3S3
C18Co2H46N4O13P3S3
A46B18C13D4E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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89
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null
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null
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PO_1164383176583710091986658
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2025-04-16T18:11:19
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-148,512.686424
[]
[]
null
null
null
null
null
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null
null
null
CO_5618359367535483582569776
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C22H43Co2NO10P3
C22Co2H43NO10P3
A43B22C10D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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81
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PO_6179293480137471764983814
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2025-04-16T16:59:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,964.472042
[]
[]
null
null
null
null
null
null
null
null
null
CO_9526906744363465725193734
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C27H61Co2N7O11P3
C27Co2H61N7O11P3
A61B27C11D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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111
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PO_6181668334657811339393594
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2025-04-16T17:08:25
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-165,247.803851
[]
[]
null
null
null
null
null
null
null
null
null
CO_4073211399494111849506086
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C18H46Co2N4O18P3
C18Co2H46N4O18P3
A46B18C18D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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91
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data/MD/7674/MD_9858864948818539608027674.json
null
null
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PO_6156681877844505023109145
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2025-04-16T17:11:15
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,420.585639
[]
[]
null
null
null
null
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null
null
null
null
CO_3557806937364306719959104
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C21H45Co2N5O9P3
C21Co2H45N5O9P3
A45B21C9D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_6162384905436021980865385
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2025-04-16T16:04:42
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-191,729.050945
[]
[]
null
null
null
null
null
null
null
null
null
CO_7105290020111622150536296
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C30H44Co2N4O9P3S3
C30Co2H44N4O9P3S3
A44B30C9D4E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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95
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_6175157741451997604934534
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2025-04-16T17:52:39
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,090.078126
[]
[]
null
null
null
null
null
null
null
null
null
CO_1234931088784069095783284
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C29H40Co2N8O9P3
C29Co2H40N8O9P3
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2025-04-16T21:29:37
DS_doo9ltj3vsnu_0
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DFT-PBE
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2025-04-16T18:07:18
DS_doo9ltj3vsnu_0
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DFT-PBE
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2025-04-16T21:51:46
DS_doo9ltj3vsnu_0
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DFT-PBE
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C31H44Co2N4O6P3
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2025-04-16T20:16:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C20H38Co2N4O8P3S3
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2025-04-16T19:05:33
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C12H41Co2N3O9P3S
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2025-04-16T22:04:30
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C19H44Co2N6O10P3
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2025-04-16T21:17:28
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C18H31Co2N5O6P3
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2025-04-16T17:29:10
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C10H35Co2N5O9P3
C10Co2H35N5O9P3
A35B10C9D5E3F2
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PO_1165946729115516031022428
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2025-04-16T15:09:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_3247996447044874676706719
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