DOI: 10.14469/hpc/15364 Metadata

Created: 2025-07-12 17:05

Last modified: 2025-07-13 08:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
benzoisonitrile-o.gjf	967	chemical/x-gaussian-input	Gaussian input file
benzoisonitrile-o.log	267KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-324.764534
inchi	InChI=1S/C7H6N/c1-8-7-5-3-2-4-6-7/h2-5H,6H2
inchikey	LOOUWBCTRVHWME-UHFFFAOYSA-N

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