Endo_react, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.146694, GN .000022452

DOI: 10.14469/hpc/12945 Metadata

Created: 2023-08-02 06:05

Last modified: 2023-09-13 06:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
endo-react1-2-3-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
endo-react1-2-3-2.log 170KB chemical/x-gaussian-log Gaussian log file
checkpoint.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

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 -823.146694
inchi InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3
inchikey DGDMAZFEOJLLBP-UHFFFAOYSA-N

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