Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals-Reference-Cited by-同舟云学术

Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Published:2016 Issue:96 Volume:52 Page:13840-13860
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Su Neil Qiang¹²³⁴⁵,Xu Xin¹²³⁴⁵

Affiliation:

1. Collaborative Innovation Center of Chemistry for Energy Materials

2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials

3. MOE Laboratory for Computational Physical Science

4. Department of Chemistry

5. Fudan University

Abstract

The scaled mean absolute deviations (s-MADs) of the optimized geometric parameters for covalent bondings (the CCse set), nonbonded interactions (the S22G30 set) and the transition state structures (the TSG36 set), with Tot referring to the averaged s-MAD for general performances.

Funder

National Natural Science Foundation of China

Department of Science and Technology, Ministry of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CC/C6CC04886B

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