DOI: 10.14469/hpc/13257 Metadata

Created: 2023-09-12 19:28

Last modified: 2023-10-08 16:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
endo-react1-2-3-2-3-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
endo-react1-2-3-2-3-2.log	509KB	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

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/13261	Endo-TS
References	10.14469/hpc/13336	Exo reactant

Subject Keywords

Keyword	Value
Gibbs_Energy	-823.659964
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

Edit