endo-TS1 ( Lit: E = -823.545644624, G = -823.400723) ==> G16 keywords, sphere on 13, re-opt, E = -823.543287156 , G = -823.396527, ΔΔG = 2.63 kcal/mol from original value. GN 0.000005150

DOI: 10.14469/hpc/13176 Metadata

Created: 2023-08-30 12:14

Last modified: 2023-10-02 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
endo-TS1-OBS-IEFPCM-final.gjf 1KB chemical/x-gaussian-input Gaussian input file
endo-TS1-OBS-IEFPCM-final.log 301KB chemical/x-gaussian-log Gaussian log file
endo-TS1-OBS-IEFPCM.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/13221 Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer

Subject Keywords

KeywordValue
Gibbs_Energy -823.396527
inchi InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3
inchikey FYDBOVZHGMIMCA-UHFFFAOYSA-N

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