DOI: 10.14469/hpc/1960 Metadata

Created: 2016-12-01 20:57

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	29MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C12H10.2C5H5.2Fe/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-5-3-1;;/h1-10H;2*1-5H;;
inchikey	NDKNMNNNZDRFGT-UHFFFAOYSA-N

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