RN(COR')2, R=Me, R'=Me, TS, G = -400.7705
DOI: 10.14469/hpc/12295 Metadata
Created: 2023-02-22 09:58
Last modified: 2023-03-07 08:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| amide-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| amide-2.log | 95KB | chemical/x-gaussian-log | Gaussian log file |
| amide.fchk | 871KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12299 | One vs two bond rotation - An example using Acyl amides |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -400.770533 |
| inchi | InChI=1S/C5H9NO2/c1-4(7)6(3)5(2)8/h1-3H3 |
| inchikey | ZNQFZPCFVNOXJQ-UHFFFAOYSA-N |