octafluorocubane Def2-TZVPPD neutral at radical anion optimized geometry
DOI: 10.14469/hpc/11170 Metadata
Created: 2022-09-18 20:48
Last modified: 2022-09-19 07:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
cubane-2-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
cubane-2-2.log | 44KB | chemical/x-gaussian-log | Gaussian log file |
cubane-2.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8F8/c9-1-2(10)5(13)3(1,11)7(15)4(1,12)6(2,14)8(5,7)16/t1-,2+,3-,4+,5+,6-,7+,8- |
inchikey | DLEOOIAXKVODBG-BNQMODEMSA-N |