Fluoroformic acid wB97XD/Def2-TZVPP, ( -76.437361) G = -365.49338
DOI: 10.14469/hpc/14268 Metadata
Created: 2024-05-18 16:53
Last modified: 2024-05-19 08:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluoroformic-acid.gjf | 417 | chemical/x-gaussian-input | Gaussian input file |
| fluoroformic-acid.log | 110KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 877KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 794 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -289.056019 |
| inchi | InChI=1S/CHFO2/c2-1(3)4/h(H,3,4) |
| inchikey | ABDBNWQRPYOPDF-UHFFFAOYSA-N |