Mesyl formic acid wB97XD/Def2-TZVPP, -852.959122 (-76.437361) -929.396483
DOI: 10.14469/hpc/14275 Metadata
Created: 2024-05-19 16:47
Last modified: 2024-05-21 07:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triflylformic-acid-4.gjf | 830 | chemical/x-gaussian-input | Gaussian input file |
| triflylformic-acid-4.log | 230KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -852.959122 |
| inchi | InChI=1S/C2H4O5S/c1-8(5,6)7-2(3)4/h1H3,(H,3,4) |
| inchikey | PLDWKQBEZZCCBS-UHFFFAOYSA-N |