Barriometry – an enhanced database of accurate barrier heights for gas-phase reactions-Reference-Cited by-同舟云学术

Barriometry – an enhanced database of accurate barrier heights for gas-phase reactions

Published:2018 Issue:16 Volume:20 Page:10732-10740
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chan Bun¹²³⁴^ORCID,Simmie John M.⁵⁶⁷⁸^ORCID

Affiliation:

1. Graduate School of Engineering

2. Nagasaki University

3. Nagasaki 852-8521

4. Japan

5. School of Chemistry

6. National University of Ireland

7. Galway

8. Ireland

Abstract

The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. More than 100 accurate barriers are obtained with the high-level W3X-L composite procedure.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08045J

Reference45 articles.

1. Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

2. How to computationally calculate thermochemical properties objectively, accurately, and as economically as possible

3. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

4. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

5. Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces

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