QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level

DOI: 10.14469/hpc/241 Metadata

Created: 2016-01-31 19:20

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level

Files

FilenameSizeTypeDescription
Cr2-14.sum 169KB application/octet-stream QTAIM summary

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Subject Keywords

KeywordValue
inchikey Open Babel 2.3.90 -- Nov 10 2015 -- 17:34:14

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