Exo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.138672 , GN 0.000004673

DOI: 10.14469/hpc/13250 Metadata

Created: 2023-09-08 07:01

Last modified: 2024-08-08 08:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

G = -823.138672 => @195K -823.122503 d-14, -823.125181 d-13 -823.125806 DG exo-endo 0.35 kcal/mol

Files

FilenameSizeTypeDescription
exo-TS1-B2PLYPD3f-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
exo-TS1-B2PLYPD3f-2.log 170KB chemical/x-gaussian-log Gaussian log file
exo-b2plypd3.fchk 48MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File
exo-TS1-isotope.gjf 616 chemical/x-gaussian-input File for isotopic substitution
exo-b2plyp-13-195.txt 1KB text/plain Kinoisot output files
exo-b2plyp-13-250.txt 1KB text/plain Kinoisot output files
exo-b2plyp-14-195.txt 1KB text/plain Kinoisot output files
exo-b2plyp-14-250.txt 1KB text/plain Kinoisot output files

Member of collection / collaboration

DOIDescription
10.14469/hpc/13109 Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12928 Endo isomer
References 10.14469/hpc/13249 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -823.138672
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

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