DOI: 10.14469/hpc/10440 Metadata

Created: 2022-05-10 08:36

Last modified: 2022-05-11 08:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
MEPHPY01-6-6-2-2-7-8-6-2-3-2-2-5-2-3-2-2-6.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
MEPHPY01-6-6-2-2-7-8-6-2-3-2-2-5-2-3-2-2-6.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	24MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-1984.220968
inchi	InChI=1S/C10H11N2.2C10H10N2.C10H9N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7,11-12H,1H3;2*2-7H,1H3,(H,11,12);2-7H,1H3
inchikey	IAIVVFJNZSZYNF-UHFFFAOYSA-N

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