DOI: 10.14469/hpc/2997 Metadata

Created: 2017-08-23 19:36

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C12H21.CH4O3S.Cl.2H2O/c1-10-6-7-11-5-3-4-8-12(11,2)9-10;1-5(2,3)4;;;/h9-11H,3-8H2,1-2H3;2H,1H3;;2*1H2/t10-,11-,12-;;;;/m1..../s1
inchi	InChI=1S/C12H21.CH4O3S.Cl.2H2O/c1-10-6-7-11-5-3-4-8-12(11,2)9-10;1-5(2,3)4;;;/h9-11H,3-8H2,1-2H3;1H3,(H,2,3,4);;2*1H2/t10-,11-,12-;;;;/m1..../s1
inchikey	AMCRPDIOFQOIJK-YUFQFVSASA-N
inchikey	GBMVEUGCSRPKJU-YUFQFVSASA-N

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