Journal of Physical Chemistry, Vol.99, No.27, 10705-10707, 1995
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
Density functional B3LYP/6-31G(d,p) calculations fail to yield reliable binding energies, intermolecular distances, and hydrogen-bonded X-H frequency shifts for eight selected 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 usually improved, and can be similar to MP2/6-31+G(d,p) values. In those cases where noticeable differences exist between B3LYP16-31+G(d,p) and MP2/6-31+G(d,p) results, the MP2/6-31+G(d,p) values are in better agreement with experimental data.
Keywords:BODY PERTURBATION-THEORY;DISSOCIATION-ENERGIES;GAS-PHASE;HF DIMER;SPECTROSCOPY;WATER;CH3CN-HCL;DYNAMICS;SYSTEMS;HCN=HF