title: Stacking of metal chelates with benzene: can dispersion-corrected DFT be used to calculate organic-inorganic stacking?
abstract: CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. The best functionals for modeling the stacking of benzene with the nickel chelate are M06HF-D3 with the def2-TZVP basis set, and B3LYP-D3 with either def2-TZVP or aug-cc-pVDZ basis set, whereas for copper chelate the PBE0-D3 with def2-TZVP basis set yielded the best results. M06L-D3 with aug-cc-pVDZ gives satisfying results for both chelates. Most of the tested dispersion-corrected density functionals do not reproduce the benchmark data for stacking of benzene with both nickel (no unpaired electrons) and copper chelate (one unpaired electron), whereas a number of these functionals perform well for interactions of organic molecules.
authors: Innovation Center of the Department of Chemistry, Studentski trg 12-16, Belgrade (Serbia).
authors: Dušan P
authors: DP
authors: Malenov
authors: Dragan B
authors: DB
authors: Ninković
authors: Snežana D
authors: SD
authors: Zarić
keywords: CCSD(T)/CBS; aromatics; density functional theory; dispersion correction; metal chelates