proxyozone cycloreversion, N-Ar, m-CF3, m-NO2, GS, G = -1056.879072
DOI: 10.14469/hpc/11260 Metadata
Created: 2022-10-04 16:15
Last modified: 2022-10-06 10:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-16-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-16-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-16.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -1056.879072 |
| inchi | InChI=1S/C9H7F3N2O4/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14/h3-5H,1-2H2 |
| inchikey | LBLYROFAOARFGA-UHFFFAOYSA-N |