Methanol, B3LYP+GD3+BJ/Def2-SVPP, G = -115.595223
DOI: 10.14469/hpc/11672 Metadata
Created: 2022-11-02 13:36
Last modified: 2022-11-07 16:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methanol.gjf | 567 | chemical/x-gaussian-input | Gaussian input file |
| methanol.log | 148KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 159KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 915 | 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 | -115.595223 |
| inchi | InChI=1S/CH4O/c1-2/h2H,1H3 |
| inchikey | OKKJLVBELUTLKV-UHFFFAOYSA-N |