MeCSCMe NBO

DOI: 10.14469/hpc/3555 Metadata

Created: 2018-01-02 07:33

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 879 chemical/x-gaussian-input Gaussian input file
gaussian.log 615KB 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 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3333 FAIR data for Octet expansion and hypervalence in dimethylidyne-λ6-sulfane.

Subject Keywords

KeywordValue
inchi InChI=1S/C4H6S/c1-3-5-4-2/h1-2H3
inchikey BUXHURWOYIOLRB-UHFFFAOYSA-N

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