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-...

DFT calculation was performed using Gaussian 03 package [11]. The geometry optimizations were carried out using the B3LYP hybrid functional and the triple-f basis set. H atoms were kept frozen through all calculations. Transition states were localised... 

New calculations using a more efficient CRYSTAL code [54] and optimization scheme [135] are presented here. In these, also the spin-polarized B3LYP hybrid functional was used and the orthorhombic structure of Li05TiO2 was studied. The same basis set was used as in [66]. Recently, the orthorhombic Li0.5TiO2 structure was studied by plane-wave generalized gradient-approximation (GGA) DFT calculations by Koudriachova et al. [136]. GGA calculations were performed also in the present study for comparison. 

Calculated versus experimentally observed 103Rh chemical shifts for 13 complexes are displayed in Fig. 4 [3]. The nonrelativistic DFT computations (B3LYP hybrid functional) were obviously able to achieve excellent agreement with experiment. In comparison, a nonhybrid functional also achieved a linear relation... 

Fig. 5 DFT computed metal NMR chemical shifts (B3LYP hybrid functional) for a large number of inorganic and organometallic transition-metal compounds. The dashed line is not a fit but indicates where dcaic = <5expt.- (Graphics courtesy of Btlhl [5])...

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