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Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics

2023-01-01
Yan, L.; Wang, Y.; Zhang, R. M.; He, X.*; Xu, X.*
J. Chem. Theory Comput. (2023),19, 11, 3284–3302. DOI: https://doi.org/10.1021/acs.jctc.3c00033

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