MeSH + acetonitrile + H2O
DOI: 10.14469/hpc/9979 Metadata
Created: 2021-11-21 10:52
Last modified: 2021-11-25 16:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
SCN.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
SCN.log | 706KB | chemical/x-gaussian-log | Gaussian log file |
SCN.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -647.808009 |
inchi | InChI=1S/C2H4N.CH3S.H2O/c1-2-3;1-2;/h3H,1H3;1H3;1H2 |
inchikey | OYVIMGQKAYEAOM-UHFFFAOYSA-N |