DOI: 10.14469/hpc/2467 Metadata

Created: 2017-04-12 08:30

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	157KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	17MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	664KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H12/c1-2-4-8-11(7-3-1)12-9-5-6-10-12/h1-12H
inchikey	BUOOEBFCEWBQNN-UHFFFAOYSA-N

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