Abstract
Abstract The interaction between two platinum complexes and water was investigated using the DFT functionals PW91 and BLYP. Previous MP2 and HF calculations have shown that when a H 2 O molecule approaches Pt with its O atom, the interaction is governed by electrostatics and the MP2 and HF interaction energy curves nearly coincide, whereas for the approach with H pointing towards Pt, there is a significant dispersion component portrayed only by MP2 calculations. Here we show that both PW91 and BLYP satisfactorily reproduce the MP2 curves, PW91 slightly exaggerating and BLYP slightly underestimating the dispersion-induced energy minima. This result is discussed in view of the different behavior of the two exchange functionals at large density gradients.
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