DOI: 10.14469/hpc/6697 Metadata

Created: 2020-01-13 18:29

Last modified: 2020-01-15 10:36

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	504KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	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	-385.304962
inchi	InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-10H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8-,10-9-
inchikey	ZYRKBGIIBMTQHN-QQUQWHFASA-N

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