G) for the dimerization processes of five dimers are all negative (?22.72, ?5.09, ?.46, ?14.02, and ?00.70?kJ/mol), suggesting these dimers can be spontaneously produced from the isolated monomer at room temperature. The stability order of dimers derived from the ?em class="EmphasisTypeItalic">G T values agrees well with that determined by the interaction energies. The lattice energy for the crystalline MBP was predicted to be ?28.90 and ?99.79?kJ/mol by GGA/PBE and GGA/PW91, respectively, whereas it was overestimated by LDA/CA–PZ (?319.72?kJ/mol). The band structure calculations indicate that MBP is a wide-gap insulator with a band gap of more than 6.0?eV. The charge distribution and bonding overlap populations show that the bond strength of O–H is less than other bonds due to taking part in the formation of intermolecular hydrogen bonds." />