1,2,3-trifluorobenzene
DOI: 10.14469/hpc/9676 Metadata
Created: 2021-10-23 11:22
Last modified: 2022-05-21 09:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 177KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9649 | 3.3 - Supertesting set 19F NMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -529.804966 |
| inchi | InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H |
| inchikey | AJKNNUJQFALRIK-UHFFFAOYSA-N |