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Plot of the valence π MOs of the third-row carbonyl complexes M(CO)n given by the AdNDP method. The isovalue is 0.05 au. The percentage values give the percentage contribution of the metal AOs in the π orbitals calculated by the square of the AO coefficients. The percentage values in parentheses are calculated from the original orbitals of the M06-D3/def2-TZVPP calculations.
