Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Author:

Dybala-Defratyka Agnieszka1,Paneth Piotr1,Pu Jingzhi1,Truhlar Donald G.1

Affiliation:

1. Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, and Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Reference103 articles.

1. (b) Kreevoy, M. M.; Truhlar, D. G. InInvestigation ofRates and Mechanisms of Reactions; Bernasconi, C. F., Ed.; Techniques of Chemistry; Wiley:  New York, 1986; Vol. b, Part I, pp 13−95.

2. Current Status of Transition-State Theory

3. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

4. Deuterium kinetic isotope effect and stopped-flow kinetic studies of the quinoprotein methylamine dehydrogenase

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