DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121
DOI: 10.14469/hpc/13128 Metadata
Created: 2023-08-24 15:28
Last modified: 2023-09-05 07:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| swern.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| swern.log | 92KB | chemical/x-gaussian-log | Gaussian log file |
| swern.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13151 | Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1699.572121 |
| inchi | InChI=1S/C2H6ClS.CO2.CO.Cl/c1-4(2)3;2-1-3;1-2;/h1-2H3;;; |
| inchikey | IZDCCUWPLZDJRA-UHFFFAOYSA-N |