Performance of DFT/MPWB1K for stacking and H-bonding interactions

A newly developed exchange-correlation functional (MPWB1K) in density functional theory has been applied to describe stacking and hydrogen bonding interactions. The performance of this functional is assessed through the calculations of structural properties and binding energies of these interactions and their critical comparison with B3LYP and higher level ab initio calculations and available experimental data. Our results indicate, contrary to the previous DFT methods which are less reliable, MPWB1K performs better for the stacking interaction. Further, at the same time the new functional gives a good performance for hydrogen bonding. (c) 2007 Elsevier B.V. All rights reserved.