water attack on carbonyl imine, => liberation of hydroxylamine, 3H2O
DOI: 10.14469/hpc/11264 Metadata
Created: 2022-10-05 07:18
Last modified: 2022-10-05 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-2-3-4-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-2-3-4-5.log | 749KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14.fchk | 5MB | 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 | -438.358312 |
| inchi | InChI=1S/CH5NO.CH2O.2H2O/c1-2-3;1-2;;/h2-3H,1H3;1H2;2*1H2 |
| inchikey | ACIVKYWTPCBNOR-UHFFFAOYSA-N |