proxyozone cycloreversion, TS, G = -323.504807
DOI: 10.14469/hpc/11253 Metadata
Created: 2022-10-02 20:46
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 |
|---|---|---|---|
| proxyozone-2.gjf | 966 | chemical/x-gaussian-input | Gaussian input file |
| proxyozone-2.log | 471KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -323.504807 |
| inchi | InChI=1S/C2H5NO.CH2O/c1-3-4-2;1-2/h2H2,1H3;1H2 |
| inchikey | JASJAOTZPZVAIO-UHFFFAOYSA-N |