DOI: 10.14469/hpc/2235 Metadata

Created: 2017-03-10 14:23

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	78KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	127MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	12KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	10MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Subject Keywords

Keyword	Value
inchikey	XZZHZIVRJGCBFX-UHFFFAOYSA-N

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