Author(s): Keal TW, Tozer DJ, Keal TW, Tozer DJ
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Abstract It is demonstrated that there is still scope for improvement in the quality of conventional, semiempirical hybrid exchange-correlation functionals in density-functional theory. A new functional, denoted B97-3, is determined from a fit to eight chemical properties (316 data points). For a series of 25 chemical assessments (850 data points) including 17 assessments and 10 chemical properties absent from the fitting data, B97-3 provides the lowest or joint-lowest mean absolute error on 15 occasions, compared to 6, 5, and 4 occasions for B3LYP, PBE0, and B97-2, respectively [A. D. Becke, J. Chem. Phys. 98, 5648 (1993); M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999); C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999); P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)]. Mean absolute errors from B97-3 are, on average, 21\%, 18\%, and 12\% smaller than from these three functionals. The most notable improvements are obtained for classical reaction barriers, where the error reductions are 60\%, 54\%, and 27\%.
This article was published in J Chem Phys
and referenced in Journal of Thermodynamics & Catalysis