Development of density functionals for thermochemical kinetics.

  title={Development of density functionals for thermochemical kinetics.},
  author={A. Daniel Boese and Jan M. L. Martin},
  journal={The Journal of chemical physics},
  volume={121 8},
A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition 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 has been extended to transition states, rather than… Expand

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