One octafluorocubane, Def2-TZVPP, gas phase, B3LYP+GD3-BJ, E = -2,207.600377, 2H = -2,207.435474, G = -2,207.533478
DOI: 10.14469/hpc/11128 Metadata
Created: 2022-09-08 12:31
Last modified: 2022-09-08 14:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cubane-3-2-3-4-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| cubane-3-2-3-4-3.log | 206KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11132 | Why does octafluorocubane have such a high sublimation point? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1103.766739 |
| 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 |