DFT geometries

Here the only problematic parameter is the CCSD(T) FO bond length the DFT error was —0.051 A, still a bit outside our imposed 0.01-0.02 A error limits. The DFT geometry is fully high-quality. 

Mo/W-N2, -NNH, -NNH2, and -NNH3 Complexes and Corresponding Models Bond Lengths from X-ray and DFT Geometry Optimizations... 

Two factors may be responsible for specific routes of adsorption and transformation of a hydrocarbon molecule on the catalyst surface a geometrical factor and an electronic factor. Certainly no ultimate conclusions with respect to adsorption geometry may be drawn on the basis of very small models of the site. We would rather show interrelations between the electronic structure of the host cluster or molecule and the preferable interaction geometry with the guest hydrocarbon molecule and point out the consequences regarding further reaction routes. The results discussed in this paragraph will be based on DFT geometry optimization within the LDA approximation... 

Figure 4.5.2 Structure of the MntOTa core and the immediate protein surrounding the WOC of PSII in its S2 state, as obtained from DFT geometry optimization of the 1.9 A crystal structure (Mn purple Ca green C gray N blue O red).

Table 11 Optimized RHF and DFT geometry and dipoie moment of thiophene using 6-311 -h-G basis set...

In a beautifiil recent work, the groups of K. Pierloot and B. O. Roos have proposed a fairly complete understanding of the relation between the electronic spectra and the stmcture of the mononuclear copper-cysteinate proteins. This theoretical work is based on DFT geometry optimizations of several blue copper protein models from [Cu(NH3)2(SH)(SH2)+] to... 

Calculations of the full manifold of the electronic states spanned by these configurations have been done on structures obtained from DFT geometry optimizations using the Perdew-Becke-Ernzerhof (PBE) functional [119, 120], empirical van der Waals corrections [121] for the DFT energy, the scalar relativistic zero-order regular approximation (ZORA) [122], and the scalar relativistically recontracted (SARC) [123] version of the def2-TZVP basis set [124]. 

The B3PW91 hybrid functional gave the best results of the four functionals studied. TTiese workers did DFT calculations with five different basis sets and found that as the basis set size increased, the errors in DFT geometries decreased significantly. 

---