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

Chan, Bun; Gill, Peter; Kimura, Mansanari


In the present study, we have gathered a collection (that we term TMC151) of accurate reference data for transition-metal reactions for the assessment of quantum chemistry methods. It comprises diatomic dissociation energies and reaction energies and barriers for prototypical transition-metal reactions. Our assessment of a diverse range of different types of DFT methods shows that the most accurate functionals include ωB97MV, ωB97X-V, MN15, and B97M-rV. Notably, they have also been...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/acs.jctc.9b00239


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