DOI: 10.14469/hpc/3390 Metadata

Created: 2017-12-07 07:42

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	482	chemical/x-gaussian-input	Gaussian input file
gaussian.log	124KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	811KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	791	application/xml	Optimised geometry
wavefunction.wfn	56KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/B2H2S/c1-3-2/h1-2H
inchikey	CDLWWYBXYQPFCD-UHFFFAOYSA-N

Edit