期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 9, 页码 3777-3783出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct500506t
关键词
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资金
- Australian Research Council (ARC)
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 HartreeFock 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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