BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ removed from MeNH2, G = -95.871542 ( -1525.112929 original)
DOI: 10.14469/hpc/11325 Metadata
Created: 2022-10-09 09:39
Last modified: 2022-10-09 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| MeNH2,.gjf | 627 | chemical/x-gaussian-input | Gaussian input file |
| MeNH2,.log | 125KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 826KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -95.871542 |
| inchi | InChI=1S/CH5N/c1-2/h2H2,1H3 |
| inchikey | BAVYZALUXZFZLV-UHFFFAOYSA-N |