Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable,…

By A. Karton, A. Tarnopolsky, J. Lamère, George C. Schatz, Jan M. L. Martin. Journal of Physical Chemistry A, 2008

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Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, methodology): “ bond energy at equilibrium (D e), obtained from the experimental bond energy in the ground vibrational state (D 0), as for the previous database. The remaining five data are taken from Karton et al. [125] and do not involve metals. All these data have high multi-reference character according to the”