benzyl 2-(pentafluoro-L6 -sulfanyl)acetate
DOI: 10.14469/hpc/9882 Metadata
Created: 2021-11-01 10:41
Last modified: 2022-05-21 09:36
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -1356.549636 |
| inchi | InChI=1S/C8H7F5O2S/c9-16(10,11,12,13)6-8(14)15-7-4-2-1-3-5-7/h1-5H,6H2 |
| inchikey | XWAPOUIDNFPZRH-UHFFFAOYSA-N |