DOI: 10.14469/hpc/4004 Metadata

Created: 2018-04-02 14:22

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	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	899KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	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/C12H11NO/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14/h2-9H,1H3/b11-10-
inchikey	AHZAJSMSYYKSOQ-KHPPLWFESA-N

Edit