DOI: 10.14469/hpc/3342 Metadata

Created: 2017-11-30 06:50

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	484KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	407KB	chemical/x-gaussian-wavefunction	'Wavefunction'
SMe6-NBO.log	344KB	chemical/x-gaussian-log	NBO analysis

Member of collection / collaboration

DOI	Description
10.14469/hpc/3316	FAIR data for Hypervalence and octet-expansion in trimethylene-λ6-sulfane and related species

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/3359	SMe6, NBO analysis

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H18S/c1-7(2,3,4,5)6/h1-6H3
inchikey	HWVUYQVTXSMSRR-UHFFFAOYSA-N

Edit