3-(pentafluorosulfanyl)benzenecarboxylic acid
DOI: 10.14469/hpc/9699 Metadata
Created: 2021-10-23 13:17
Last modified: 2022-05-21 09:31
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 | 605KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -1317.289162 |
| inchi | InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14) |
| inchikey | AKFDIYXSRGLRAB-UHFFFAOYSA-N |