DOI: 10.14469/hpc/13351 Metadata

Created: 2023-10-11 07:07

Last modified: 2024-08-08 09:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint.log	474KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	74MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
endo-OMe-14-210.txt	1KB	text/plain	Kinisot output files
endo-OMe-13-210.txt	1KB	text/plain	Kinisot output files
endo-OMe-14-226.txt	1KB	text/plain	Kinisot output files
endo-OMe-13-226.txt	1KB	text/plain	Kinisot output files
endo-OMe-13-195.txt	1KB	text/plain	Kinisot output files
endo-OMe-14-195.txt	1KB	text/plain	Kinisot output files
endo-OMe-13-250.txt	1KB	text/plain	Kinisot output files
endo-OMe-14-250.txt	1KB	text/plain	Kinisot output files

Member of collection / collaboration

DOI	Description
10.14469/hpc/13327	Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13354	Reactant

Subject Keywords

Keyword	Value
Gibbs_Energy	-1052.769790
inchi	InChI=1S/C7H7O.C4H9O2S/c8-6-7-4-2-1-3-5-7;1-5-4(6-2)7-3/h1-5H,6H2;1-3H3
inchikey	PWKNXIDZRWSXLZ-UHFFFAOYSA-N
KIE	1H/2H

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