Swern oxidation, TS1 exo, B3LYP+GD3+BJ/Def2-QZVPP, superfine, SCRF=CPCM/DCM, G = -823.652169
DOI: 10.14469/hpc/12391 Metadata
Created: 2023-03-17 19:29
Last modified: 2023-10-16 15:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-TS1-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-TS1-2-4.log | 472KB | chemical/x-gaussian-log | Gaussian log file |
| exo-ts1.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13106 | Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12404 | Comparison with exo-TS energy |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.652169 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |