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


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Title: Barriometry – an enhanced database of accurate barrier heights for gas-phase reactions
Authors: Chan, Bun / Simmie, John M.
Issue Date: 28-Apr-2018
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics, 20(16), pp.10732-10740; 2018
Abstract: The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. From the perspective of attaining such quantities using computational quantum chemistry, it is important to appropriately validate routine and efficient methodologies such as density functional theory (DFT) procedures. In the present study, we embark on the journey of establishing diverse databases using a consistent high-level quantum chemistry procedure, against which new and existing methodologies can be assessed. Thus, we have used the composite protocol W3X-L to provide more than 100 refined reference values for existing databases [e.g., Y. Zhao and D. G. Truhlar, J. Phys. Chem. A, 2005, 109, 5656] and additionally establish benchmark data that are of interest to atmospheric and combustion chemists. While our endeavor has just begun, assessment of various DFT methods with our existing results lends support to the use of MN15 as an adequate method for general kinetics applications. We also recommend the use of less-costly W2X and WG composite protocols for obtaining adequately accurate reference thermochemical values for larger molecular systems.
URI: http://hdl.handle.net/10069/38324
ISSN: 14639076
DOI: 10.1039/C7CP08045J
Rights: © The Royal Society of Chemistry 2018
Type: Journal Article
Text Version: author
Appears in Collections:Articles in academic journal

Citable URI : http://hdl.handle.net/10069/38324

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