Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation-Reference-Cited by-同舟云学术

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

Published:2012-12-31 Issue:1 Volume:117 Page:169-173
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Li Ruifang¹²,Peverati Roberto²,Isegawa Miho²,Truhlar Donald G.²

Affiliation:

1. Department of Chemistry, Nankai University, Tianjin, P. R. China 300071

2. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp3079106

Reference63 articles.

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

2. High-Level ab Initio Predictions for the Ionization Energy, Bond Dissociation Energies, and Heats of Formations of Iron Carbide (FeC) and Its Cation (FeC+)

3. Rovibronically Selected and Resolved Two-Color Laser Photoionization and Photoelectron Study of the Iron Carbide Cation

4. First Principles Investigation of the Electronic Structure of the Iron Carbide Cation, FeC+

5. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

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