DOI: 10.14469/hpc/7581 Metadata

Created: 2020-11-27 21:12

Last modified: 2020-11-28 08:05

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	735KB	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/7584	Is cyanogen chloride (fluoride) a source of CN(+)?

Subject Keywords

Keyword	Value
Gibbs_Energy	-4031.771597
inchi	InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;2*+3;;;;;;/p-6
inchi	InChI=1S/C6H6.CHClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;2H;;;6*1H/q;2*+1;+3;;;;;;/p-5
inchi	InChI=1S/C7H6ClN.2Al.6ClH/c8-7(9)6-4-2-1-3-5-6;;;;;;;;/h1-6H;;;6*1H/q;2*+3;;;;;;/p-6
inchikey	BATUTEYBAZTFFE-UHFFFAOYSA-I
inchikey	UCKOTYKPGCNJSD-UHFFFAOYSA-H

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