DOI: 10.14469/hpc/9679 Metadata

Created: 2021-10-23 11:46

Last modified: 2022-05-21 09:30

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
input.gjf	726	chemical/x-gaussian-input	Gaussian input file
input.log	205KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/9649	3.3 - Supertesting set 19F NMR

Subject Keywords

Keyword	Value
Gibbs_Energy	-1346.324841
inchi	InChI=1S/CClF3O2S/c2-8(6,7)1(3,4)5
inchikey	GRGCWBWNLSTIEN-UHFFFAOYSA-N

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