Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry

• DOI: 10.1021/acs.jctc.9b00239
• Publication Date: 2019-05-31T19:23:45Z
• Authors: Bun Chan; Peter M. W. Gill; Masanari Kimura
• Keywords: Quantum Chemistry; Diatomic molecule

In the present study, we have gathered a collection (that term TMC151) of accurate reference data for transition-metal reactions assessment quantum chemistry methods. It comprises diatomic dissociation energies and reaction barriers prototypical reactions. Our diverse range different types DFT methods shows that most functionals include ωB97M-V, ωB97X-V, MN15, B97M-rV. Notably, they also been previously validated to be highly robust main-group chemistry. Nevertheless, even these show substantially worse accuracies transition metals than For less methods, there is not good correlation between their chemistries. Thus, in development new DFT, it important assess both data. this regard, formulated TMC34 model efficient performance metals, which complements our developed MG8 Together, provide cost-effective means initial methodologies.