DOI: 10.14469/hpc/1629 Metadata

Created: 2016-09-20 16:39

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	606	chemical/x-gaussian-input	Gaussian input file
gaussian.log	285KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	195KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	956	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C2H2N2/c1-3-2-4-1/h3-4H
inchikey	KJNGZEBCKIAHOU-UHFFFAOYSA-N

Edit