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).

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http://dx.doi.org/10.1063/1.4964502DOI Listing

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