Abstract
For the intermolecular interaction energies of ion-water clusters [OH−(H2O)n (n=1,2), F−(H2O), Cl−(H2O), H3O+(H2O)n (n=1,2), and NH4+(H2O)n (n=1,2)] calculated with correlation-consistent basis sets at MP2, MP4, QCISD(T), and CCSD(T) levels, the basis set superposition error is nearly zero in the complete basis set (CBS) limit. That is, the counterpoise-uncorrected intermolecular interaction energies are nearly equal to the counterpoise-corrected intermolecular interaction energies in the CBS limit. When the basis set is smaller, the counterpoise-uncorrected intermolecular interaction energies are more reliable than the counterpoise-corrected intermolecular interaction energies. The counterpoise-uncorrected intermolecular interaction energies evaluated using the MP2/aug-cc-pVDZ level is reliable.
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