We present benchmark energetic data for the HCOOH���benzene complexes. The benchmark data were determined by a composite approach based on CCSD(T) calculations. Final binding energies (kcal/mol) are in the range of 1.6 ~ 4.8 kcal/mol, and they were used as reference data to test various density functionals as reported in the literature. Among the  local density functionals without empirical dispersion corrections, M06-L is found to be the best performing functional, and M06-L/6-31+G(d,p) gives a mean unsigned error (MUE) of only 0.15 kcal/mol. In addition, PBEsol and SOGGA show promising performance. The best local DFT-D methods are the BLYP-D and PBEsol-D, and they give an MUE of 0.15 kcal/mol after removing basis set superposition errors by the counterpoise approach. Empirical dispersion corrections greatly improve the descriptions of noncovalent interactions in HCOOH���benzene dimers. The calculated benchmark data and intermolecular potential are useful for the parameterizations of new force fields and coarse-grained models for chemical species such as the acrylic polymers. 

Benchmark data for noncovalent interactions in HCOOH���benzene complexes and their use for validation of density functionals

239th National Meeting (2010)

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Benchmark data for noncovalent interactions in HCOOH���benzene complexes and their use for validation of density functionals

Benchmark data for noncovalent interactions in HCOOH��benzene complexes and their use for validation of density functionals