Methylamine, B3LYP+GD3+BJ/Def2-SVPP, G = -95.735176
DOI: 10.14469/hpc/11670 Metadata
Created: 2022-11-02 13:23
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 |
|---|---|---|---|
| methylamine.gjf | 627 | chemical/x-gaussian-input | Gaussian input file |
| methylamine.log | 110KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 173KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -95.735176 |
| inchi | InChI=1S/CH5N/c1-2/h2H2,1H3 |
| inchikey | BAVYZALUXZFZLV-UHFFFAOYSA-N |