DOI: 10.14469/hpc/9979 Metadata

Created: 2021-11-21 10:52

Last modified: 2021-11-25 16:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
SCN.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
SCN.log	706KB	chemical/x-gaussian-log	Gaussian log file
SCN.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-647.808009
inchi	InChI=1S/C2H4N.CH3S.H2O/c1-2-3;1-2;/h3H,1H3;1H3;1H2
inchikey	OYVIMGQKAYEAOM-UHFFFAOYSA-N

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