Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory
作者： Manuel Doemer , Ivano Tavernelli , Ursula Rothlisberger
DOI: 10.1021/CT3007524
关键词: Physical chemistry 、 Wave function 、 Reference values 、 Halogen 、 van der Waals force 、 Density functional theory 、 Halogen bond 、 Chemistry 、 Nanotechnology
摘要: In this work we assess the performance of different dispersion-corrected density functional theory (DFT) approaches (M06, M06-2X, DFT-D3, and DCACP) in reproducing high-level wave function based benchmark calculations on weakly bound halogen dimers X2···X2 X2···Ar (for X = F, Cl, Br, I), as well prototype bonded complexes H3CX···OCH2 (X I). spite generally good all tested methods for systems, their halogen-containing compounds varies largely. We find maximum errors energies with respect to CCSD(T) reference values 0.13 kcal/mol DCACP, 0.22 0.47 BLYP-D3, 0.77 M06. The root-mean-square deviations are DCACP 0.44 M06, 0.51 BLYP-D3.
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