Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or Au-Reference-Cited by-同舟云学术

Performance of Density Functional Methods. Some Difficult Cases for Small Systems Containing Cu, Ag, or Au

Published:2013-03-19 Issue:12 Volume:117 Page:2619-2628
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sierraalta Anibal¹,Añez Rafael¹,Alejos Paola¹

Affiliation:

1. Laboratorio de Química Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado 21827, Caracas 1020-A, Venezuela

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp3115572

Reference45 articles.

1. General Performance of Density Functionals

2. Challenges for Density Functional Theory

3. Density functional theory for transition metals and transition metal chemistry

4. Evaluation of Functionals O3LYP, KMLYP, and MPW1K in Comparison to B3LYP for Selected Transition-Metal Compounds

5. Homonuclear 3d transition-metal diatomics: A systematic density functional theory study

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