Methane, test for Gibbs energy, pqchem
DOI: 10.14469/hpc/4545 Metadata
Created: 2018-06-28 17:35
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 510 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 81KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 110KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 755 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -39.946176 |
| inchi | InChI=1S/CH4/h1H4 |
| inchikey | VNWKTOKETHGBQD-UHFFFAOYSA-N |