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Dihydrogen-bonded systems MH ⋅s HX (M=Li, Na and X=F, Cl, Br) have been studied at HF, DFT/B3LYP and MP2 level of theory. Some of these complexes are found to be stationary points with two degenerated imaginary frequencies, while the others are considered as minima in the potential energy surface (PES). In order to eliminate the basis set superposition error (BSSE) and have a better description of...
Dihydrogen bonded systems HBeH⋯HX and H 2 BH⋯HX (X=F, Cl, Br) are studied at the HF, DFT and MP2 levels of theory. Counterpoise (CP) corrections are considered on the whole potential energy Surface (PES) in order to get basis set superposition error (BSSE) free minima. It is shown that the use of CP-corrected PES is necessary in order to obtain a good description of these weak bonds; furthermore,...
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