DOI: 10.14469/hpc/7568 Metadata

Created: 2020-11-21 06:49

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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	-2408.543730
inchi	InChI=1S/C7H6N.Al.4ClH/c8-6-7-4-2-1-3-5-7;;;;;/h1-5,7H;;4*1H/q;+4;;;;/p-4
inchi	InChI=1S/C7H8Cl2N.Al.2ClH/c8-11-6-3-1-2-4-7(6,5-10)12-9;;;/h1-4,8-9H;;2*1H/q+2;;;/p-2/t7-;;;/m0.../s1
inchi	InChI=1S/C7H6N.Al.4ClH/c8-6-7-4-2-1-3-5-7;;;;;/h1-5,7H;;4*1H/q;+4;;;;/p-4
inchikey	FSAQEEQOBVVUFJ-QTPLPEIMSA-L
inchikey	RWYCYQDSENPVGL-UHFFFAOYSA-J

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