Endo_TS1, wB97XD/Def2-QZVPP, superfine, SCRF=DCM, G = -823.425938, ΔΔG = 0.21 kcal/mol

DOI: 10.14469/hpc/13253 Metadata

Created: 2023-09-10 07:08

Last modified: 2023-09-13 06:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
endo-ts1a-3-3-8-6-2-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
endo-ts1a-3-3-8-6-2-2.log 405KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB 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

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -823.400723\0,1\C,-3
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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