DOI: 10.14469/hpc/7656 Metadata

Created: 2020-12-13 20:03

Last modified: 2020-12-15 20:20

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	235KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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	-838.085879
inchi	InChI=1S/C6H7.C6H5.C2HI/c2*1-2-4-6-5-3-1;1-2-3/h1-5H,6H2;1-5H;1H
inchi	InChI=1S/C8H7I.C6H7/c1-2-9-8-6-4-3-5-7-8;1-2-4-6-5-3-1/h1,3-7,9H;1-5H,6H2
inchi	InChI=1S/C6H7.C6H5.C2HI/c2*1-2-4-6-5-3-1;1-2-3/h1-5H,6H2;1-5H;1H
inchikey	WPSGFLLBEPMLBY-UHFFFAOYSA-N
inchikey	QSCRFKAIGQKIKA-UHFFFAOYSA-N

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