Density B3LYP hybrid functional

Figure 4.9 Total and projected density of states forthe hydroxylated (top) and reduced (bottom) TiOjfl 1 0) surface, calculated using the B3LYP hybrid functional. The Ti3+ states are localized on (a) the Ti ion between the two bridging OH groups, Tilton (d) the Ti ion nearest to the oxygen vacancy, Tij (b), (c) on a five-...

Density functional calculations employing the B3LYP hybrid functional method combined with an adequate one-particle description [70b] gave an overall... 

For the nM+CrCl system the density functional theory (DFT) method with the B3LYP hybrid functional and the Huzinaga basis set were used, with the addition of two polarization r/-functions to the mini basis sets of all atoms except for potassium and also a single polarization/-function and a single diffuse p-function to the basis set of the chlorine atoms. In addition, for several structures, the act values were calculated using the MP2 method with the same basis set, as the principal calculations, but for the geometry that was obtained in advance using the unrestricted Hartree-Fock method with a somewhat lesser basis set (without addition of the polarization/-functions to the basis set of chlorine atoms). 

A theoretical study on the model Peterson reaction of acetone and a lithium enolate 30 derived from methyl a-(trimethylsilyl)acetate has recently been reported (Scheme 2.20) [46]. The geometries were optimized by means of density functional calculations with the B3LYP hybrid functional and the 6-31G basis set, and the single-point energies were calculated with various sized basis sets (6-31G, 6-311+G, 6-311- -G(2df,2p)) at the MP2 correlated level. 

Quantum-chemical calculations which utilize the density functional theory (DFT) are now perhaps amongst the most frequently performed because of their relatively low cost and high accuracy. Structural results obtained from DFT based methods are often as good as those derived from MP2 calculations. It is well documented that DFT methods, especially those involving hybrid functionals such as B3LYP, B3P86 and B3PW91, yield reliable... 

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