exo-react tight B3LYP+GD3+BJ, QZVPP/CPCM (IEFPCM =-823.661519) G = -823.662846

DOI: 10.14469/hpc/13411 Metadata

Created: 2023-11-16 15:20

Last modified: 2023-12-20 14:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
exo-react-R-167-2-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
exo-react-R-167-2-3.log 812KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13109 Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level

Subject Keywords

KeywordValue
Gibbs_Energy -823.400723\0,1\C,-2.6
inchi InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3
inchikey DGDMAZFEOJLLBP-UHFFFAOYSA-N

Edit