Hexamethyl tungsten Def2-TZVPPD WFX

DOI: 10.14469/hpc/3471 Metadata

Created: 2017-12-19 12:29

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 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 47KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
wavefunction.wfx 616KB application/octet-stream 'Extended-Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/6CH3.W/h6*1H3;
inchikey XWAZCLPCQDERBK-UHFFFAOYSA-N

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