proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 2H2O solvating oxygen, G = -1209.711877 DG = 24.5
DOI: 10.14469/hpc/11280 Metadata
Created: 2022-10-06 17:08
Last modified: 2022-10-06 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ff-2-4-9.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| ff-2-4-9.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 39MB | 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 | -1209.711877 |
| inchi | InChI=1S/C8H5F3N2O3.CH2O.2H2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2;;/h2-4H,1H2;1H2;2*1H2 |
| inchikey | UXDHRVDULOBAFN-UHFFFAOYSA-N |