BOB cycle, o-H-Ph-B and benzoic acid, GS@wB97XD removed from MeNH2, G = 30.6
DOI: 10.14469/hpc/11379 Metadata
Created: 2022-10-11 15:09
Last modified: 2022-10-12 06:54
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| MeNH2,-2.gjf | 603 | chemical/x-gaussian-input | Gaussian input file |
| MeNH2,-2.log | 124KB | 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/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -95.831441 |
| inchi | InChI=1S/CH5N/c1-2/h2H2,1H3 |
| inchikey | BAVYZALUXZFZLV-UHFFFAOYSA-N |