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- Publisher
- Springer Berlin Heidelberg
- Copyright
- © The Author(s) 2014
- ISBN
- 978-3-642-40420-7
- Pages
- 47 –77
- DOI
- 10.1007/978-3-642-40421-4_3
- Publisher site
- See Chapter on Publisher Site
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.]
Published: Nov 20, 2013
Keywords: Heats of formation; Ionization potential; Electron affinity; Bond dissociation energy; Reaction barrier height; Noncovalent interaction