Benzylamine, B3LYP+GD3+BJ/Def2-SVPP, rotamer, G = -326.568037
DOI: 10.14469/hpc/11681 Metadata
Created: 2022-11-02 16:54
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 |
|---|---|---|---|
| benzylamine.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzylamine.log | 449KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 938KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -326.568037 |
| inchi | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
| inchikey | WGQKYBSKWIADBV-UHFFFAOYSA-N |