exo-TS1 replicating G03 lit calc( Lit: E =-823.534276318, G =-823.387812) => G16 parameters, gas phase, E = -823.534266776, G = -823.387785, GN 0.000004281

DOI: 10.14469/hpc/13224 Metadata

Created: 2023-09-03 13:10

Last modified: 2023-09-06 09:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. The reported lit values are essentially replicated.

Files

FilenameSizeTypeDescription
exo-TS1-OBS-IEFPCM-6-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
exo-TS1-OBS-IEFPCM-6-2.log 381KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 8MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13222 Mechanism of the Swern oxidation: replicating the original G03 calculations, exo-isomer

Subject Keywords

KeywordValue
Gibbs_Energy -823.387785
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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