DADHUA inverted carbon
DOI: 10.14469/hpc/11158 Metadata
Created: 2022-09-14 11:29
Last modified: 2022-09-18 07:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| SADHUA.gjf | 991 | chemical/x-gaussian-input | Gaussian input file |
| SADHUA.log | 861KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11159 | Examples of inverted or hemispherical carbon? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -271.343213 |
| inchi | InChI=1S/C7H8/c1-2-5-6-3-7(5,6)4(1)6/h4-5H,1-3H2/t4-,5+,6-,7+ |
| inchikey | VWRHTQUCXSBMGW-UMRXKNAASA-N |