DMSO + oxalyl chloride, TS3 for CO2/CO elimination , G = -1699.564183

DOI: 10.14469/hpc/13127 Metadata

Created: 2023-08-24 15:27

Last modified: 2023-09-05 07:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
swern-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
swern-3.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

DOIDescription
10.14469/hpc/13151 Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride.

Subject Keywords

KeywordValue
Gibbs_Energy -1699.564183
inchi InChI=1S/C2H6ClS.CO2.CO.Cl/c1-4(2)3;2-1-3;1-2;/h1-2H3;;;
inchikey IZDCCUWPLZDJRA-UHFFFAOYSA-N

Edit