proxyozone cycloreversion, TS, N-Ar,p-CN, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -836.770374, DG = 22.1
DOI: 10.14469/hpc/11317 Metadata
Created: 2022-10-08 19:04
Last modified: 2022-10-08 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ff-2-4-4-3-4-7-2-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| ff-2-4-4-3-4-7-2-5.log | 263KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -836.770374 |
| inchi | InChI=1S/C8H6N2O.CH2O.3H2O/c1-11-10-8-4-2-7(6-9)3-5-8;1-2;;;/h2-5H,1H2;1H2;3*1H2 |
| inchikey | ZSAZUVHAKHZGOL-UHFFFAOYSA-N |