Methane repeat
DOI: 10.14469/hpc/8678 Metadata
Created: 2021-07-26 17:25
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 |