Accurate, computationally tractable thermochemical predictions for transition metal (TM) complexes remain an important challenge in electronic structure theory. Density functional theory (DFT) is widely applied to TM complexes, and �hybrid� DFT methods (including the widely used B3LYP) can provide reasonable accuracy for many TM properties at modest computational cost. New screened hybrid and �Rung 3.5� DFT functionals are designed to incorporate important aspects of hybrid DFT at reduced computational cost. We benchmark these functionals against a large data set of accurate experimental data for 3d TM complexes (J. Chem. Theory Comput. 2012, 116, 870-885). The predicted enthalpies of formation of the 3d TM molecules in the test set suggest that both classes of functionals can provide reasonable accuracy for TM thermochemistry.

Benchmarking screened hybrid and "Rung 3.5" density functionals for transition metal thermochemistry

245th National Meeting (2013)

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