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Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals

Chan, Bun; Gilbert, Andrew; Gill, Peter; Radom, Leo


We have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange barriers, with a focus on the Minnesota-class of functionals that are generally highly robust and generally show good accuracy. A curious observation is that M05-type and M06-type methods show an atypical decrease in calculated barriers with increasing proportion of Hartree-Fock exchange. To obtain a clearer picture of the performance of the...[Show more]

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct500506t


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