n-hexane-CFCl3-B3LYP+GD3BJ/Def2svpp
DOI: 10.14469/hpc/9946 Metadata
Created: 2021-11-10 11:58
Last modified: 2021-11-28 10:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CFCl3.gjf | 502 | chemical/x-gaussian-input | Gaussian input file |
| CFCl3.log | 91KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 546KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 786 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9855 | Reference (CFCl3) in solvents |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1518.049148 |
| inchi | InChI=1S/CCl3F/c2-1(3,4)5 |
| inchikey | CYRMSUTZVYGINF-UHFFFAOYSA-N |