DOI: 10.14469/hpc/2914 Metadata

Created: 2017-08-16 02:36

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	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H24O3S.2H2O/c1-10(16-17(3,14)15)12-8-7-11-6-4-5-9-13(11,12)2;;/h10-12H,4-9H2,1-3H3;2*1H2/t10-,11-,12-,13+;;/m1../s1
inchi	InChI=1S/C12H21.CH3O3S.2H2O/c1-3-10-7-8-11-6-4-5-9-12(10,11)2;1-5(2,3)4;;/h3,10-11H,4-9H2,1-2H3;1H3;2*1H2/t10-,11+,12+;;;/m0.../s1
inchi	InChI=1S/C13H24O3S.2H2O/c1-10(16-17(3,14)15)12-8-7-11-6-4-5-9-13(11,12)2;;/h10-12H,4-9H2,1-3H3;2*1H2/t10-,11-,12-,13+;;/m1../s1
inchikey	GKASLSNWAIYVPO-JGUCILHVSA-N
inchikey	MTIDQIZZKOKTQV-IRVHAZMRSA-N
inchikey	GKASLSNWAIYVPO-JGUCILHVSA-N

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