DOI: 10.14469/hpc/1663 Metadata

Created: 2016-09-22 08:31

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	17MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	846KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1-6H2
inchikey	HMWPNDNFTFSCEB-UHFFFAOYSA-N

Edit