MeCrCrMe (quintuple Cr-Cr bond) WFN

DOI: 10.14469/hpc/3448 Metadata

Created: 2017-12-16 07:44

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 813 chemical/x-gaussian-input Gaussian input file
gaussian.log 189KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 262KB 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/2CH3.2Cr/h2*1H3;;
inchikey MIYUOPFATZXWSC-UHFFFAOYSA-N

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