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Energy level diagrams and frontier orbitals of ZnP‐phen=Re without (left) and with (center) the axial‐coordinated DMA and H2P‐phen=Re (right). The structures are optimized at the B3LYP/LANL2DZ/6‐31G(d) level using PCM with the default parameter for DMA (isovalue=0.02).
