Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030
DOI: 10.14469/hpc/12396 Metadata
Created: 2023-03-18 19:12
Last modified: 2023-10-16 15:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-ts1-NMe3-2Cl-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-ts1-NMe3-2Cl-2.log | 958KB | chemical/x-gaussian-log | Gaussian log file |
| exo-ts1-NMe3-2Cl-2.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | 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/13084 | TS for proton transfer |
| References | 10.14469/hpc/13088 | Higher energy isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1458.953030 |
| inchi | InChI=1S/C7H7O.C3H10N.C2H5S.Cl/c8-6-7-4-2-1-3-5-7;1-4(2)3;1-3-2;/h1-5H,6H2;4H,1-3H3;1H2,2H3; |
| inchikey | LWSRRISZMIHGBQ-UHFFFAOYSA-N |