Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study

In this work, we compare the results
obtained with 89 computational methods for predicting noncovalent
bond lengths in weakly bound complexes. Evaluations for the performance
in noncovalent interaction energies and covalent bond lengths obtained
from five other data sets are included. The overall best performing
density functional is the ωB97M-V method, achieving balanced
results across all three categories. For noncovalent geometries, the
best methods include B97M-V, B3LYP-D3­(BJ) and DSD-PBEPBE-D3­(BJ). The
effects of systematic improvement of the density functional approximation
and of dispersion corrections are also discussed.