DOI: 10.14469/hpc/3259 Metadata

Created: 2017-11-13 13:19

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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/C12H18/c1-7-9(3)8(2)11(5)10(7,4)12(9,11)6/h1-6H3/t9-,10+,11-,12+
inchi	InChI=1S/C12H18/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/C12H18/c1-7-9(3)8(2)11(5)10(7,4)12(9,11)6/h1-6H3/t9-,10+,11-,12+
inchikey	CWXOAQSSCMJKFD-BKUVIOGVSA-N
inchikey	ATEDSQJUOGUAFR-HQUNYVMJSA-N
inchikey	CWXOAQSSCMJKFD-BKUVIOGVSA-N

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