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DFT-optimized structures of (a) [Cr(HgCl)(η5-C5H5)(CO)3] and (b) [Co(HgCl)(η5-C5H5)(CO)2]+ with plots of the occupied molecular orbitals mainly responsible for the Hg-M σ-overlaps. Color map: Hg, light grey; Co, blue; Cr, light blue; Cl, light green; O, red; C, grey; H, white. Surfaces in yellow and green tones, isovalue = 0.04 a.u.
