Titlebook: A New-Generation Density Functional; Towards Chemical Acc Igor Ying Zhang,Xin Xu Book 2014 The Author(s) 2014 Ab initio Methods.Bond Dissoc

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A New Generation of Doubly Hybrid Density Functionals (DHDFs),baren Größen seiner Zunft. Eine seiner jüngsten Arbeiten, ., erschienen im Herbst 1998, vereinigt Überlegungen zu einem lange umkreisten Gegenstand und verdichtet mit ihrer Erkundung der Geschlechterverhältnisse die grundlegenden Fragen der bourdieuschen Soziologie nach der gesellschaftlichen Bestim

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Book 2014nt of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accurac

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An Introduction to HTML and JavaScriptave examined the DHDFs’ performance in the prediction of heats of formation (HOFs, .), ionization potentials (IPs, .), electron affinities (EAs, .), bond dissociation energies (BDEs, .), reaction barrier heights (RBHs, .), and noncovalent interactions (NCIs, .) using some well-established benchmarking data sets.

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https://doi.org/10.1007/978-1-84628-657-5the literature. We then outline, in ., the limitations and the anticipated future development for the XYG3 type of DHDFs. Finally, a perspective is presented, which highlights some fundamental issues in the ground state KS-DFT.

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