DOI: 10.14469/hpc/3324 Metadata

Created: 2017-11-27 10:54

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	433	chemical/x-gaussian-input	Gaussian input file
gaussian.log	140KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	670	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/S4/c1-4(2)3
inchikey	ODEFEPURKFSBBQ-UHFFFAOYSA-N

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