DOI: 10.14469/hpc/8707 Metadata

Created: 2021-08-14 11:13

Last modified: 2021-08-15 06:55

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	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/2C11H18/c2*1-10(2,3)8-7-9(8)11(4,5)6/h2*1-6H3
inchikey	JGXHEBYHUIMQCI-UHFFFAOYSA-N

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