endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==> re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283

DOI: 10.14469/hpc/12902 Metadata

Created: 2023-07-22 08:54

Last modified: 2024-08-06 13:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. No analytic 2nd derivatives available for G03 solvation model, so FC calculated using numerical 2nd derivatives and used to refine TS via the keyword opt(readfc,ts) in several cycles. TS mode -281.5. Lit value -286.

Files

FilenameSizeTypeDescription
endo-TS1-OBS-IEFPCM-final.gjf 1KB chemical/x-gaussian-input Gaussian input file
endo-TS1-OBS-IEFPCM-final.log 2MB 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
rawbinaryarray.baf 5MB chemical/x-rawbinaryarray Raw Binary Array File
endo-ts1-250-823.392069.log 75KB chemical/x-gaussian-log Temp = 250
endo-ts-original-195-13.txt 1KB text/plain Kinisot output, 195K
endo-ts-original-195-14.txt 1KB text/plain Kinisot output, 195K
endo-ts-original-250-13.txt 1KB text/plain Kinisot output, 250K
endo-ts-original-250-14.txt 1KB text/plain Kinisot output, 250K

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12407 Original coordinates
References 10.14469/hpc/13183 Endo reactant
References 10.14469/hpc/13189 Exo isomer calculated under same conditions
References 10.14469/hpc/13190 Exo reactant

Subject Keywords

KeywordValue
Gibbs_Energy -823.399837
Gibbs_Energy -823.392069
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
KIE 1H/2H

Edit