DOI: 10.14469/hpc/7567 Metadata

Created: 2020-11-19 16:43

Last modified: 2020-11-28 07:57

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	985KB	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/7584	Is cyanogen chloride (fluoride) a source of CN(+)?

Subject Keywords

Keyword	Value
Gibbs_Energy	-2408.454098
inchi	InChI=1S/C7H6ClN.Al.3ClH/c8-7(9)6-4-2-1-3-5-6;;;;/h1-6H;;3*1H/q;+3;;;/p-3
inchi	InChI=1S/C6H6.CHClN.Al.3ClH/c1-2-4-6-5-3-1;2-1-3;;;;/h1-6H;2H;;3*1H/q;+1;+2;;;/p-3
inchi	InChI=1S/C7H6ClN.Al.3ClH/c8-7(9)6-4-2-1-3-5-6;;;;/h1-6H;;3*1H/q;+3;;;/p-3
inchikey	AIKJTNMNHBDRRF-UHFFFAOYSA-K
inchikey	DUWWKPSEIAXLQN-UHFFFAOYSA-K

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