Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study.

Solute-solvent interaction energies for the benzene molecule dissolved in water are computed using Hartree-Fock and B3LYP density functional theories. Explicit solvent molecules up to 14-A away from the dissolved benzene molecule are included in the calculation of interaction energies. Both basis set dependence and basis set superposition errors are carefully examined.