SS3 Wiberg

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

FilenameSizeTypeDescription
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

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

Subject Keywords

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

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