BLYP

BLYP Becke correlation functional with Lee, Yang, Parr exchange Gradient-corrected... 

BLYP/DZVP Reaction energy 7.73 kcal/mol mean abs. dev. 

All of the predicted structures are at least reasonably good. The two hybrid functionals produce the best structures, in excellent agreement with the experimental geometry. The SVWN and SVWNS functionals both produce good structures, while the BLYP geometry is the least accurate. 

When we consider the predicted atomization energy, however, we see vast differences among the functionals. Like Hartree-Fock theory, the SVWN and SVWN5 functionals are completely inadequate for predicting this system s atomization energy (which is not an atypical result). The BLYP value is also quite poor. 

The DFT and MP2 calculations produce very similar structures, although the BLYP bond length is again longer than those of the other functionals. Hartree-Fock theory predicts a bond length which is significantly shorter than the methods including electron correlation. 

Sclufi n Here are the results we obtained with the SVWN5, BLYP and B3LYP functionals, along with Tozer and Sosa s HP and MP2 results. All frequencies are scaled, and wt have limited our consideration to the frequencies of interest ... 

For the Cs and K substituents, all three DFT functionals produce similar structures. All three functionals predict frequencies which are somewhat lower than the observed values but which reproduce the trends in the experimental data quite well. The SVWN5 frequencies tend to be higher than those computed by BLYP and B3LYP. 

Pure DFT methods are defined by pairing an exchange functional with a correlation functional. For example, the well-known BLYP functional pairs Becke s gradient-corrected exchange functional with the gradient-corrected correlation functional of Lee, Yang and Parr. 

Ates ea 01a (Si5H]2) We ran a BLYP/6-31G(d) single point energy calculation, using tight SCF... 

Here is a KS-LCAO calculation on water at the experimental geometry of 95.7pm and 104.5°. I chose the BLYP functional this comprises Becke s 1988... 

In the following, all isotropic hyperfine coupling constants were calculated using the BLYP functional and the EPR-II basis set. A full geometry optimization was done in all cases. 

Experimental and theoretical studies on the benzyl radical (Figure 18.7) have long figured in the literature. The agreement with experiment is acceptable at the BLYP/EPR-II level of theory — much better than that produced by standard Ul-IF calculations. 

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