Performance of B3LYP Density Functional

General Performance of Density Functionals

performance of several well-established density functionals with the most recent alternatives The objective is hence 2-fold: (1) to illustrate the best level of performance that can be presently achieved with a density functional for each property and (2) to situate B3LYP in terms of performance for each given property

The Performance of the Handy/Cohen Functionals, OLYP and

performance of ab initio, density functional, CASSCF, CASPT2, and CBS-QB3 methods in terms of activation enthalpies, reaction energies, and transition-structure geometries For activation enthalpies, CBS-QB3 and CASPT2 proved to be the most accurate methods The hybrid density-functional method B3LYP provides reasonably accurate results as well

A Density Functional for Spectroscopy: No Long-Range Self

useful Since the most popular general-purpose density functional is B3LYP,25-28 a reasonable objective would be to develop a functional that has full Hartree-Fock exchange, thereby eliminating long-range self-interaction error, but that also has overall average performance as good as or better than B3LYP

On the accuracy of density-functional theory exchange

Refs 17 and 18 and B3LYP Refs 18 and 25–27 predict too weak H bonds and PBE Ref 15 and PW91 Ref 16 display rather variable performance with cluster size Al-though MPWB1K,34 PW6B95,35 and B98 Ref 36 were previously shown to offer outstanding performance for water, this is not now the case when highly accurate basis sets are used II

Performance of B3PW91, PBE1PBE and OPBE Functionals in

The performance of density functionals B3PW91, PBE1PBE and OPBE are evaluated in comparison to the B3LYP for the 13 C NMR chemical shift calculations of 20 small molecules We combine these functionals with several basis sets including 6-

Prediction of the color of dyes by using time-dependent

Time-dependent density functional theory calculations (6-31+G* basis set) at four functional levels of theory (B3LYP, B97XD, M06-2X, and PBE0) have been performed in order to estimate their applicability to predict the visible spectra of organic colorants The absorption wavelength calculations give the following order of performance: M06-2X