S(CH2)3 WFN

DOI: 10.14469/hpc/3304 Metadata

Created: 2017-11-25 21:33

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 773 chemical/x-gaussian-input Gaussian input file
gaussian.log 208KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 115KB 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/C3H6S/c1-4(2)3/h1-3H2
inchikey QXTLVTPCWPCGDP-UHFFFAOYSA-N

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