DOI: 10.14469/hpc/7576 Metadata

Created: 2020-11-24 13:32

Last modified: 2020-11-28 08:17

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	155KB	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	-4031.868882
inchi	InChI=1S/C7H6N.2Al.7ClH/c8-6-7-4-2-1-3-5-7;;;;;;;;;/h1-5,7H;;;7*1H/q;+3;+4;;;;;;;/p-7
inchi	InChI=1S/C7H6N.2Al.7ClH/c8-6-7-4-2-1-3-5-7;;;;;;;;;/h1-5,7H;;;7*1H/q;2*+3;;;;;;;/p-6
inchi	InChI=1S/C7H6N.2Al.7ClH/c8-6-7-4-2-1-3-5-7;;;;;;;;;/h1-5,7H;;;7*1H/q;+3;+4;;;;;;;/p-7
inchikey	YQIPQAYBCNOBBA-UHFFFAOYSA-H
inchikey	LJAYMJHRMIAGAM-UHFFFAOYSA-G

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