DOI: 10.14469/hpc/5637 Metadata

Created: 2019-05-16 08:41

Last modified: 2019-05-16 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	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	-1526.352799
inchi	InChI=1S/C6F5.C2I.BF4/c7-2-1-3(8)5(10)6(11)4(2)9;1-2-3;2-1(3,4)5
inchikey	OPHYIWAKKWYBQB-UHFFFAOYSA-N

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