DOI: 10.14469/hpc/3260 Metadata

Created: 2017-11-13 14:30

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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/C11H18Si/c1-7-8(2)11(5)9(3)10(7,4)12(11)6/h1-6H3/t10-,11+
inchi	InChI=1S/C11H18Si/c1-7-8(2)10(4)11(5)9(7,3)12(7,8,10,11)6/h1-6H3/t7-,8+,9-,10+,11-
inchi	InChI=1S/C11H18Si/c1-7-8(2)11(5)9(3)10(7,4)12(11)6/h1-6H3/t10-,11+
inchikey	WTPAMIGSTRNURS-PHIMTYICSA-N
inchikey	ROOGZMGFVRFWHO-HQUNYVMJSA-N
inchikey	WTPAMIGSTRNURS-PHIMTYICSA-N

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