SF6 CASSCF(12,12) WFN

DOI: 10.14469/hpc/3301 Metadata

Created: 2017-11-25 20:52

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 651 chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 994 application/xml Optimised geometry
wavefunction.wfn 261KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3352 Hypervalence and octet-expansion in sulfur hexafluoride.

Subject Keywords

KeywordValue
inchi InChI=1S/F6S/c1-7(2,3,4,5)6
inchikey SFZCNBIFKDRMGX-UHFFFAOYSA-N

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