Endo_TS1_G03_PCM_chlorobenzene_v_01 (Lit E = -823.544083559, G = -823.398690), Single point at lit geometry, sphere on 13,E = -823.544135702, DE =0.033 kcal/mol, G = -823.393329, GN 0.001403304

DOI: 10.14469/hpc/13223 Metadata

Created: 2023-09-03 12:57

Last modified: 2023-09-06 08:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. The reported total energy is almost replicated, DE = 0.033 kcal/mol

Files

FilenameSizeTypeDescription
Endo_TS1_G03_PCM_chlorobenzene_v_01-5.gjf 983 chemical/x-gaussian-input Gaussian input file
Endo_TS1_G03_PCM_chlorobenzene_v_01-5.log 2MB 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/13221 Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer

Subject Keywords

KeywordValue
Gibbs_Energy -823.393329
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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