SEWZID inverted carbon
DOI: 10.14469/hpc/11160 Metadata
Created: 2022-09-15 06:31
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 |
|---|---|---|---|
| SEWZID.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| SEWZID.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| SEWZID.fchk | 52MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | 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 | -5343.483350 |
| inchi | InChI=1S/C5H5.C4F3.8CO.3Fe/c1-2-4-5-3-1;1-2-3-4(5,6)7;8*1-2;;;/h1-5H;;;;;;;;;;;; |
| inchikey | SAWARTLIRMUXII-UHFFFAOYSA-N |