DOI: 10.14469/hpc/13234 Metadata

Created: 2023-09-04 10:09

Last modified: 2023-09-06 17:57

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-ts1a-3-4-3-2-2-2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
endo-ts1a-3-4-3-2-2-2.log	330KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	43MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	75MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13154	Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules

Subject Keywords

Keyword	Value
Gibbs_Energy	-823.400723\0,1\
inchi	InChI=1S/C7H7O.C2H5S.3CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;3*2-1(3)4/h1-5H,6H2;1H2,2H3;3*1H
inchikey	OFVQDLBGKAUKIU-UHFFFAOYSA-N

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