Methane
DOI: 10.14469/hpc/12025 Metadata
Created: 2022-12-14 17:48
Last modified: 2023-01-03 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
methane.gjf | 436 | chemical/x-gaussian-input | Gaussian input file |
methane.log | 75KB | chemical/x-gaussian-log | Gaussian log file |
methane.fchk | 410KB | chemical/x-gaussian-checkpoint | Formatted checkpoint 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 | -40.493360 |
inchi | InChI=1S/CH4/h1H4 |
inchikey | VNWKTOKETHGBQD-UHFFFAOYSA-N |