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A new density functional theory (DFT) exchange-correlation functional for theexploration of reaction mechanisms is proposed. This new functional, denotedBMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range fortransition state barriers but, unlike previous attempts at such a functional,this improved accuracy does not come at the expense of equilibrium properties.This makes it a general-purpose functional whose domain of applicability hasbeen extended to transition states, rather than a specialized functional forkinetics. The improvement in BMK rests on the inclusion of the kinetic energydensity together with a large value of the exact exchange mixing coefficient.For this functional, the kinetic energy density appears to correct `back' theexcess exact exchange mixing for ground-state properties, possibly simulatingvariable exchange.

Development of density functionals for thermochemical kinetics