proxyozone nitrene extrusion saddle=2, G = -323.435376, DG = 43.5
DOI: 10.14469/hpc/11254 Metadata
Created: 2022-10-02 21:28
Last modified: 2022-10-06 20:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| proxyozone-nitrene-2-2.gjf | 956 | chemical/x-gaussian-input | Gaussian input file |
| proxyozone-nitrene-2-2.log | 376KB | 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/11269 | Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -323.435376 |
| inchi | InChI=1S/CH3N.2CH2O/c3*1-2/h1H3;2*1H2 |
| inchikey | QZUFTWFNTQUUHP-UHFFFAOYSA-N |