proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS Def2-TZVPP guess(mix) G =-1056.835304, DG = 27.5
DOI: 10.14469/hpc/11258 Metadata
Created: 2022-10-03 15:45
Last modified: 2022-10-06 21:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-13-3-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-13-3-7.log | 843KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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 | -1056.835304 |
| inchi | InChI=1S/C8H5F3N2O3.CH2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2/h2-4H,1H2;1H2 |
| inchikey | ZMIBSQMYNCLGKC-UHFFFAOYSA-N |