DOI: 10.14469/hpc/13782 Metadata

Created: 2024-02-10 08:50

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
Sheppard2-2-2-3-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Sheppard2-2-2-3-3.log	263KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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	-326.960438
inchi	InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
inchikey	WGQKYBSKWIADBV-UHFFFAOYSA-N

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