DOI: 10.14469/hpc/1982 Metadata

Created: 2016-12-16 09:28

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	65KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	71MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	2MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H5N.2C6H14N.Cr.N/c7-6-4-2-1-3-5-6;2*1-5(2)7-6(3)4;;/h1-5H;2*5-6H,1-4H3;;/q;2*-1;+2;
inchikey	ZUEOOEOESADPEZ-UHFFFAOYSA-N

Edit