endo-TS1 ( Lit: E = -823.533430085, G =-823.386678 E) ==> G16 keywords, re-opt, gas phase, E =-823.533410987, G = -823.386844, GN 0.000001454

DOI: 10.14469/hpc/13177 Metadata

Created: 2023-08-30 13:17

Last modified: 2023-09-06 08:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. Solvation energy ΔE 7.7 kcal/mol, ΔG = 8.7 kcal/mol.

Files

FilenameSizeTypeDescription
endo-TS1-OBS-IEFPCM-final-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
endo-TS1-OBS-IEFPCM-final-3.log 548KB 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 -823.386844
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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