Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies



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Piling ′em up: The stacking energy of the [Ni(acac)2]/benzene system is calculated at local CCSD(T) level and is in good agreement with the values obtained with the SCS-MP2 method. Energies calculated with several DFT-D methods are somewhat overestimated. The calculated stacking energy of the [Ni(acac)2]/benzene system is significantly stronger than that of the benzene dimer.