An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces.

The theoretical calculation of Surface Site Interaction Points (SSIP) has been used successfully in some applications in the solid and liquid phase. In this work we propose a new set of optimizations for the search of SSIP using the Molecular Electrostatic Potential Surfaces (MEPS) calculated with Density Functional Theory and B3LYP/6-31*G basis set. The measures that have been implemented are based on the search for the best agreement between experimental H-bond donor and acceptor parameters (α and β) and the MEPS extremes exploring a range of electron density levels.