DOI: 10.14469/hpc/13336 Metadata

Created: 2023-10-08 16:18

Last modified: 2023-10-16 12:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
exo-react1.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
exo-react1.log	432KB	chemical/x-gaussian-log	Gaussian log file
endo-ts1.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

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

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13254	Transition state
References	10.14469/hpc/13346	Alternative reactant tight optimisation
References	10.14469/hpc/13352	Alternative reactant tight optimisation

Subject Keywords

Keyword	Value
Gibbs_Energy	-823.661876
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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