wfn
DOI: 10.14469/hpc/10090 Metadata
Created: 2022-01-21 08:35
Last modified: 2022-03-10 07:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
test.gjf | 393 | chemical/x-gaussian-input | Gaussian input file |
test.log | 13KB | chemical/x-gaussian-log | Gaussian log file |
test.fchk | 94KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
a.wfn | 3KB | chemical/x-gaussian-wavefunction | Wavefunction file |
opt.cml | 780 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/CH4/h1H4 |
inchikey | VNWKTOKETHGBQD-UHFFFAOYSA-N |