DOI: 10.14469/hpc/7761 Metadata

Created: 2021-01-03 14:42

Last modified: 2021-01-04 09:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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	-833.095011
inchi	InChI=1S/C8I.C6H5/c1-2-3-7-6-8(7)4-5-9;1-2-4-6-5-3-1/h;1-5H
inchi	InChI=1S/C14H6I/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12,15H
inchi	InChI=1S/C8I.C6H5/c1-2-3-7-6-8(7)4-5-9;1-2-4-6-5-3-1/h;1-5H
inchikey	DQCIHKFLDOVSCI-UHFFFAOYSA-N
inchikey	VIYMNGGEWAKJPS-UHFFFAOYSA-N

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