Methane, testing output.wfn
DOI: 10.14469/hpc/8677 Metadata
Created: 2021-07-26 16:18
Last modified: 2021-07-28 11:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methane.gjf | 415 | chemical/x-gaussian-input | Gaussian input file |
| methane.log | 82KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 105KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| a.wfn | 3KB | chemical/x-gaussian-wavefunction | Wavefunction file |
| opt.cml | 782 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs Energy | -39.998584 |
| inchi | InChI=1S/CH4/h1H4 |
| inchikey | VNWKTOKETHGBQD-UHFFFAOYSA-N |