Methane, test of metadata
DOI: 10.14469/hpc/5063 Metadata
Created: 2019-03-01 17:22
Last modified: 2019-03-01 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 503 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 75KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 410KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 689 | 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 |
---|---|
inchi | InChI=1S/CH4/h1H4 |
inchikey | VNWKTOKETHGBQD-UHFFFAOYSA-N |