DOI: 10.14469/hpc/7586 Metadata

Created: 2020-11-28 07:42

Last modified: 2020-11-28 13:53

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	104KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	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	-2315.948091
inchi	InChI=1S/C6H6.Al.4ClH/c1-2-4-6-5-3-1;;;;;/h1-6H;;4*1H/q;+4;;;;/p-4
inchikey	HOQPTKHMWXPJIK-UHFFFAOYSA-J

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