Swern oxidation, React1 endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 3HCCl3 explicit solvents, G = -5081.846259

DOI: 10.14469/hpc/13255 Metadata

Created: 2023-09-10 20:00

Last modified: 2023-09-12 07:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
endo-react1-3-3-3-2-3-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
endo-react1-3-3-3-2-3-6.log 330KB chemical/x-gaussian-log Gaussian log file
endo-ts1.fchk 43MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13154 Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules

Subject Keywords

KeywordValue
Gibbs_Energy -5081.846259
inchi InChI=1S/C9H12OS.3CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;3*2-1(3)4/h3-7H,1,8H2,2H3;3*1H
inchikey WLLCMBFBTMEUPB-UHFFFAOYSA-N

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