DOI: 10.14469/hpc/13737 Metadata

Created: 2024-02-05 18:34

Last modified: 2024-02-14 12:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Sheppard1-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Sheppard1-3.log	184KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12218	Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development

Subject Keywords

Keyword	Value
Gibbs_Energy	-303.724016
inchi	InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
inchikey	ICSNLGPSRYBMBD-UHFFFAOYSA-N

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