화학공학소재연구정보센터
Chemical Physics Letters, Vol.557, 170-175, 2013
Analysis of the performance of DFT-D, M05-2X and M06-2X functionals for studying pi center dot center dot center dot pi interactions
The performance of a variety of DFT-D functionals with empirical dispersion correction (B97-D, PBE-D, B-LYP-D, BP86-D) and specialized functionals for the treatment the non-covalent interactions (M05-2X, M06-2X) has been evaluated on four representative groups of complexes with pi center dot center dot center dot pi interactions: (1) dispersion-dominated complexes taken from the S22 database; (2) complexes with eclipsed planar polycyclic aromatic hydrocarbons, PAHs; (3) complexes with curved PAHs; (4) mixed complexes made up by planar and curved PAHs. Our study shows that, in general, calculations employing DFT-D functionals provide more accurate interaction energies than those from M05-2X and M06-2X. (C) 2012 Elsevier B.V. All rights reserved.