DOI: 10.14469/hpc/5601 Metadata

Created: 2019-05-04 06:54

Last modified: 2019-05-04 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H9N3O.Cl.2H2O.H/c1-4(9)5-3-8(2)7-6-5;;;;/h7H,3H2,1-2H3;;2*1H2;
inchikey	VYJZCUKJGOTZLP-UHFFFAOYSA-N

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