DOI: 10.14469/hpc/13785 Metadata

Created: 2024-02-10 09:21

Last modified: 2024-10-02 09:58

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	154KB	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/14634	Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data

Subject Keywords

Keyword	Value
Gibbs_Energy	-303.724713
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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