Thiomethanol, B3LYP+GD3+BJ/Def2-SVPP, G = -438.536405
DOI: 10.14469/hpc/11698 Metadata
Created: 2022-11-03 13:58
Last modified: 2022-11-07 16:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| thiomethanol.gjf | 567 | chemical/x-gaussian-input | Gaussian input file |
| thiomethanol.log | 122KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 171KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 922 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -438.536405 |
| inchi | InChI=1S/CH4S/c1-2/h2H,1H3 |
| inchikey | LSDPWZHWYPCBBB-UHFFFAOYSA-N |