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reflect the much greater covalent character of 4d-π interactions relative to analogous interactions involving 3d orbitals. As far as excited-state energetics is concerned, DMRG-CASPT2 calculations provide moderate validation for hybrid density functional theory (B3LYP) for qualitative purposes, but underscore the possibility of large errors (>10 kcal/mol) in interstate energy differences.
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Phung et al. (2021) studied this question.
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