DOI: 10.14469/hpc/13784 Metadata

Created: 2024-02-10 09:20

Last modified: 2024-10-02 09:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Sheppard3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Sheppard3.log	158KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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/14634	Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data

Subject Keywords

Keyword	Value
Gibbs_Energy	-287.662522
inchi	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
inchikey	PAYRUJLWNCNPSJ-UHFFFAOYSA-N

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