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A New-Generation Density Functional pp 47–77Cite as

Benchmarking the Performance of DHDFs for the Main Group Chemistry

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Abstract

On one hand, chemistry is very rich. On the other hand, density functionals are all approximate and mostly contain empirical parameters, such that not every functional is equally applicable to every chemical problem. This has made benchmarking of the functional performance inevitable. Our focus here is to examine the performance of some fifth rung functionals, while selected results of the lower rung functionals are presented for comparison. We have examined the DHDFs’ performance in the prediction of heats of formation (HOFs, Sect. 3.1), ionization potentials (IPs, Sect. 3.2), electron affinities (EAs, Sect. 3.2), bond dissociation energies (BDEs, Sect. 3.3), reaction barrier heights (RBHs, Sect. 3.4), and noncovalent interactions (NCIs, Sect. 3.5) using some well-established benchmarking data sets.

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  1. Department of Chemistry, Fudan University, Shanghai, People’s Republic of China

    Igor Ying Zhang & Xin Xu

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Zhang, I.Y., Xu, X. (2014). Benchmarking the Performance of DHDFs for the Main Group Chemistry. In: A New-Generation Density Functional. SpringerBriefs in Molecular Science. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-40421-4_3

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