DOI: 10.14469/hpc/1850 Metadata

Created: 2016-10-31 08:51

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	545KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	chemical/x-cml	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/C12H10N2/c1-11-5-3-10(8-14)12(11,2)6-4-9(11)7-13/h3-6H,1-2H3/t11-,12-/m0/s1
inchikey	ISVVEFGQHDWTJR-RYUDHWBXSA-N

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