DOI: 10.14469/hpc/3146 Metadata

Created: 2017-10-05 11:18

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	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	476KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	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/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H21.CH4O3S.Cl.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;2H,1H3;;2*1H2/t10-,11+,12+;;;;/m0..../s1
inchi	InChI=1S/C12H21.CH4O3S.Cl.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,(H,2,3,4);;2*1H2/t10-,11+,12+;;;;/m0..../s1
inchikey	MRRWHLOVJSJKLH-JCLQZZCYSA-N
inchikey	YAXHWCJTBPJYRF-JCLQZZCYSA-N

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