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Fluorine dimer energy levels

Dynamic correlation, at the MP2 level of theory, is very important for the prediction of accurate energetics for these species. While MP2 was not very important for the prediction of geometries for the fluorine dimer, it was essential for the geometry predictions for the heavier congeners. The effective core potential basis set overestimates the dimerization energy of TiF4 by about 4 kcal/mol, but it was quite reliable for the heavier species. [Pg.282]


See other pages where Fluorine dimer energy levels is mentioned: [Pg.218]    [Pg.1258]    [Pg.333]    [Pg.188]    [Pg.230]    [Pg.396]    [Pg.333]    [Pg.316]    [Pg.317]    [Pg.120]   
See also in sourсe #XX -- [ Pg.73 ]




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