DOI: 10.14469/hpc/10090 Metadata

Created: 2022-01-21 08:35

Last modified: 2022-03-10 07:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
test.gjf	393	chemical/x-gaussian-input	Gaussian input file
test.log	13KB	chemical/x-gaussian-log	Gaussian log file
test.fchk	94KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
a.wfn	3KB	chemical/x-gaussian-wavefunction	Wavefunction file
opt.cml	780	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/CH4/h1H4
inchikey	VNWKTOKETHGBQD-UHFFFAOYSA-N

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