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

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-ξ 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.