fluoromethanetriol G = -365.475292, DG = 11.3
DOI: 10.14469/hpc/14269 Metadata
Created: 2024-05-18 16:54
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 |
|---|---|---|---|
| COLRUT-3-2-2.gjf | 594 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-3-2-2.log | 144KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | 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 | -365.475292 |
| inchi | InChI=1S/CH3FO3/c2-1(3,4)5/h3-5H |
| inchikey | NRJSPHYZTHSEAN-UHFFFAOYSA-N |