DOI: 10.14469/hpc/7585 Metadata

Created: 2020-11-28 07:41

Last modified: 2020-11-28 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	320	chemical/x-gaussian-input	Gaussian input file
gaussian.log	75KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	244KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	405	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	-92.275693
inchi	InChI=1S/CN/c1-2
inchikey	JEVCWSUVFOYBFI-UHFFFAOYSA-N

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