DOI: 10.14469/hpc/7879 Metadata

Created: 2021-02-13 10:04

Last modified: 2021-06-05 07:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	841KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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
Gibbs_Energy	-447.296520
inchi	InChI=1S/C9H9F/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4-
inchikey	INZLZTHXPOJSCN-DAXSKMNVSA-N

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