DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC, phase(4,16)
DOI: 10.14469/hpc/13166 Metadata
Created: 2023-08-27 07:54
Last modified: 2023-08-27 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| swern12-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| swern12-2-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| swern12-2.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13151 | Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H6ClO3S.Cl/c1-9(2)8-4(7)3(5)6;/h1-2H3; |
| inchikey | XDVDFGXXWAZMAP-UHFFFAOYSA-N |