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A New-Generation Density FunctionalBenchmarking the Performance of DHDFs for the Main Group Chemistry

A New-Generation Density Functional: Benchmarking the Performance of DHDFs for the Main Group... [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.] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

A New-Generation Density FunctionalBenchmarking the Performance of DHDFs for the Main Group Chemistry

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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

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