DOI: 10.14469/hpc/1977 Metadata

Created: 2016-12-14 07:45

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	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	66MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	14KB	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/6C10H8.6Fe/c6*1-2-6-9(5-1)10-7-3-4-8-10;;;;;;/h6*1-8H;;;;;;
inchi	InChI=1S/4C10H9.2C10H8.6Fe/c6*1-2-6-9(5-1)10-7-3-4-8-10;;;;;;/h4*1-9H;2*1-8H;;;;;;
inchikey	PRTQKQVAAUELLV-UHFFFAOYSA-N
inchikey	GKPYXZBOXVWTII-UHFFFAOYSA-N

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