Benzylamine, ωB97XD/Def2-TZVPP, G = -326.813490
DOI: 10.14469/hpc/12199 Metadata
Created: 2023-01-12 08:50
Last modified: 2025-02-15 14:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzylamine-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzylamine-2.log | 250KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -326.813490 |
| inchi | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
| inchikey | WGQKYBSKWIADBV-UHFFFAOYSA-N |