Cation from formic acid wB97XD/Def2-TZVPP, -188.824041 ( -76.437361) =>-265.261402
DOI: 10.14469/hpc/14271 Metadata
Created: 2024-05-19 08:11
Last modified: 2024-05-19 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluoroformic-acid-2-2.gjf | 369 | chemical/x-gaussian-input | Gaussian input file |
| fluoroformic-acid-2-2.log | 50KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 560KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 679 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -188.824041 |
| inchi | InChI=1S/CHO2/c2-1-3/h2H |
| inchikey | MPKDVKDMYXRMIU-UHFFFAOYSA-N |