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Webb11 sep. 2024 · The first functional, PBEPBE, underestimates the dispersion interactions, which is common for many other DFT functionals. The second functional, M05-2X, is similar to M06-2X [ 19] and many other functionals in the DFT-D group [ 20 ]; it overestimates dispersion and leads to shortened atom–atom contacts of stacked bases. WebbConsidering the data given in Table 2, we note that in the series M06 → PBE0 → B3LYP → B97D → PBE, an increase in the related internuclear distances is observed, except for the Ni-N distance, which is smaller in the case of the PBE functional as compared to the B3LYP and B97D ones.
Share acc pbe
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