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- W2022135136 abstract "Reproducibilities of d-π bonds were investigated on calculating complexes of first-row transition-metal cation (M + ) and benzene (Bz). Calculations were carried out for half-sandwich MBz + and sandwich MBz 2 + complexes with several types of density functional theories (DFTs) and single-configurational wave function theories (WFTs). As a result, it was concluded that electron correlations are required to give the binding energies of d-π bonds even qualitatively, and DFTs would reproduce d-π bonds with quantitative accuracies only if electron correlations and long-range exchange interactions were both taken into consideration in exchange-correlation functionals used. In MBz + calculations, WFTs fairly underestimated the binding energies for early transition metals (M = Sc-Cr) because of multiconfigurational effects. In contrast, DFTs overestimated them for late transition metals (M = Fe-Cu) due to insufficient long-range interactions in exchange functionals. For MBz 2 + , DFTs and WFTs gave similar binding energies for MBz 2 + , although WFTs slightly overestimated them for late transition metals. Furthermore, it was suggested that the experimental binding energies of CrBz 2 + and MnBz 2 + are probably misestimated." @default.
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- W2022135136 date "2009-11-15" @default.
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- W2022135136 title "Theoretical Investigations on How to Reproduce d–π Bonds: Transition-Metal Cation–Benzene Complex Calculations" @default.
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- W2022135136 doi "https://doi.org/10.1246/bcsj.82.1367" @default.
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