water attack on carbonyl imine, TS Def2-TZVPP, G = -361.882199
DOI: 10.14469/hpc/11256 Metadata
Created: 2022-10-03 06:48
Last modified: 2022-10-04 14:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14.log | 87KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -361.882199 |
| inchi | InChI=1S/C2H5NO.2H2O/c1-3-4-2;;/h2H2,1H3;2*1H2 |
| inchikey | UMZCUAXNNWCLTM-UHFFFAOYSA-N |