A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

Abstract

Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first- and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) in conjunction with a large augmented quadruple-zeta basis set (aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions.