DOI: 10.14469/hpc/463 Metadata

Created: 2016-05-04 14:39

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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/9FH.F.H/h9*1H;;
inchi	InChI=1S/10FH.H2/h11*1H
inchikey	UUWKGBYZSYBJKN-UHFFFAOYSA-N
inchikey	VLRAJFIRBYAUOU-UHFFFAOYSA-N

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