N-methyl Benzylamine, B3LYP+GD3+BJ/Def2- TZVPP G = -366.258368
DOI: 10.14469/hpc/15243 Metadata
Created: 2025-05-22 08:51
Last modified: 2025-05-26 08:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Mebenzylamine.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Mebenzylamine.log | 508KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -366.258368 |
| inchi | InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 |
| inchikey | RIWRFSMVIUAEBX-UHFFFAOYSA-N |