PROPERTIES OF HYDROGEN-BONDED COMPLEXES OBTAINED FROM THE B3LYP FUNCTIONAL WITH 6-31G (D, P) AND 6-31+G (D, P) BASIS SETS: COMPARISON WITH MP2/6-31+G (D, P) RESULTS AND EXPERIMENTAL DATA
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Publisher:Ohio State University
Density functional B3LYP/6-31G (d, p) calculations fail to yield reliable binding energies, intermolecular distances, and hydrogen-bonded X-H frequency shifts for seven hydrogen-bonded complexes for which experimental data are available. Properties of these complexes obtained with the B3LYP functional and the 6-31+G (d, p) basis are improved, and are often similar to MP2/6-31+G (d, p) values. In those cases where noticeable differences exist between B3LYP/6-31+G (d, p) and MP2/6-31+G (d, p) intermolecular distances and frequency shifts, the MP2/6-31+G (d, p) values are in better agreement with experimental data. Calculation of reliable binding energies requires a basis set larger than 6-31+G (d, p).
Author Institution: Youngatown State University, Youngatown, Ohio 44555; University of Florida, Gainesville, Florida 32611