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Comment on "Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands" [J. Chem. Phys. 140, 094301 (2014)].

作者信息

Díaz-Tinoco Manuel, Ortiz J V

机构信息

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA.

出版信息

J Chem Phys. 2016 Oct 14;145(14):147101. doi: 10.1063/1.4964502.

Abstract

For the vertical electron detachment energies of triply-bridged Mg(CN) superhalides, the Outer Valence Green Function (OVGF) yields results similar to those of the coupled-cluster singles and doubles plus approximate triples, or CCSD(T), method. Invalid comparisons between states with different symmetry or localization properties underlie the assertion of Yin et al that OVGF produces large discrepancies with respect to CCSD(T) for several isomers of Mg(CN).

摘要

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