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Chan B, Gilbert AT, Gill PM, et al. Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. J Chem Theory Comput. 2014;10(9):3777-83doi: 10.1021/ct500506t.
Chan, B., Gilbert, A. T., Gill, P. M., & Radom, L. (2014). Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. Journal of chemical theory and computation, 10(9), 3777-83. https://doi.org/10.1021/ct500506t
Chan, Bun, et al. "Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals." Journal of chemical theory and computation vol. 10,9 (2014): 3777-83. doi: https://doi.org/10.1021/ct500506t
Chan B, Gilbert AT, Gill PM, Radom L. Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. J Chem Theory Comput. 2014 Sep 09;10(9):3777-83. doi: 10.1021/ct500506t. PMID: 26588522.
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J Chem Theory Comput. 2014 Sep 09;10(9):3777-83. doi: 10.1021/ct500506t.

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals.

Journal of chemical theory and computation

Bun Chan, Andrew T B Gilbert, Peter M W Gill, Leo Radom

Affiliations

  1. School of Chemistry, University of Sydney , Sydney, NSW 2006, Australia.

PMID: 26588522 DOI: 10.1021/ct500506t

Abstract

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 underlying components of M05-type and M06-type functionals, we have investigated the combination of MPW-type and PBE-type exchange and B95-type and PBE-type correlation procedures. We find that, for the extensive E3 test set, the general performance of the various hybrid-DFT procedures improves in the following order: PBE1-B95 → PBE1-PBE → MPW1-PBE → PW6-B95. As M05-type and M06-type procedures are related to PBE1-B95, it would be of interest to formulate and examine the general performance of an alternative Minnesota DFT method related to PW6-B95.

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