DOI: 10.14469/hpc/7574 Metadata

Created: 2020-11-24 06:59

Last modified: 2020-11-24 14:01

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	895KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	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	-4031.767296
inchi	InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;+2;+4;;;;;;/p-6
inchi	InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;2*+2;;;;;;/p-4
inchi	InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;+2;+4;;;;;;/p-6
inchikey	NLUIJLMBLHUKLN-UHFFFAOYSA-J
inchikey	KGOIPQQGRODJNH-UHFFFAOYSA-H

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