DOI: 10.14469/hpc/2922 Metadata

Created: 2017-08-18 16:16

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	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.C3H10N/c1-10-7-8-11-6-4-5-9-13(11,2)12(10)16-17(3,14)15;1-4(2)3/h10-12H,4-9H2,1-3H3;4H,1-3H3/t10-,11-,12+,13+;/m1./s1
inchi	InChI=1S/C12H21.C3H10N.CH3O3S/c1-4-9-12(3)10-7-6-8-11(12)5-2;1-4(2)3;1-5(2,3)4/h4,9,11H,2,5-8,10H2,1,3H3;4H,1-3H3;1H3/b9-4+;;/t11-,12-;;/m0../s1
inchi	InChI=1S/C13H24O3S.C3H10N/c1-10-7-8-11-6-4-5-9-13(11,2)12(10)16-17(3,14)15;1-4(2)3/h10-12H,4-9H2,1-3H3;4H,1-3H3/t10-,11-,12+,13+;/m1./s1
inchikey	JPCDIWWEZGOREB-RBJGKPSLSA-N
inchikey	ZXBKQVGBKYNQEJ-FVAGRGKFSA-N
inchikey	JPCDIWWEZGOREB-RBJGKPSLSA-N

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