A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller−Plesset perturbation theory on adsorbate-zeolite interactions

Density functional theory models, PBE, BLYP, B3LYP, B2PLYP and mPW2PLYP, with empirical dispersion corrections and the spin-component scaled second-order Møller−Plesset perturbation theory, SCS-MP2, were tested against the benchmarking adsorbate-zeolite models of Zhao and Truhlar. The van der Waals dispersion correction improves the binding energy significantly for all considered exchange-correlation functionals. The adsorption energies from the density functional theory with double perturbation correction with dispersion term, B2PLYP-D and mPW2PLYP-D, match the CCSD(T) results extrapolated to the complete-basis set even better. The mean unsigned errors of counterpoise-corrected binding energy of B2PLYP-D and mPW2PLYP-D methods are only 0.17 and 0.08 kcal/mol, respectively. The double-hybrid density functional with dispersion corrections should be used for high accuracy zeolite computation. Alternatively, the counterpoise-uncorrected SCS-MP2 calculation can be used to estimate the binding energy due to some cancellation of errors. Finally, an importance of the speed-up algorithms such as RI-MP2, RIJCOSX and RI-J, for the methods considered in this work was demonstrated by using 3T and 16T zeolite cluster models.