Counterpoise Correction of Association Energy of Hydrogen-bonding Complexes
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概要
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Geometries and association energies of 12 hydrogen-bonding complexes have been calculated by density functional theory at the B3LYP/6-31G(d) and the B3LYP/6-31 ++G (d, p) levels. The geometries and the association energies obtained at the B3LYP/6-31++G (d, p) level of theory were almost identical to the reference data. The association energies obtained at the B3LYP/6-31G (d) level of theory were overestimated by basis set superposition error (BSSE). The energies including BSSE were corrected by counterpoise method. The corrected energies were close to those obtained at the B3LYP/6-31 ++G (d, p) level of theory and reference data. The geometries obtained at the B3LYP/6-31G (d) level of theory were close to those obtained at the B3LYP/6-31++ G(d, p) level of theory and reference data except for the complexes containing H-F. The results have shown that obtaining accurate geometries of the complexes containing H-F requires large basis set including diffuse functions and p-type polarization functions on hydrogen atoms.