Korotenko, VasiliiVasiliiKorotenkoZipse, HendrikHendrikZipse2025-05-082025-05-082024-01-15Journal of Computational Chemistry 45 (2): 101-114 (2024)https://hdl.handle.net/11420/55532The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet dioxygen (3O2) has been explored at a variety of theoretical levels. Good correlations between RSEtheor and RSEexp are found for hybrid DFT methods, for compound schemes such as G3B3-D3, and also for DLPNO-CCSD(T) calculations. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have been probed by addition of a single solvating water molecule. While this water molecule always acts as a H-bond donor to the oxygen-centered radical itself, it can act as a H-bond donor or acceptor to the respective closed-shell parent.en1096-987X20242101114Wileyhttps://creativecommons.org/licenses/by/4.0/ab initio calculations | hydrogen abstraction | hydrogen bonding | isodesmic equations | radicals | thermodynamic stabilityNatural Sciences and Mathematics::541: Physical; TheoreticalNatural Sciences and Mathematics::543: AnalyticJournal Articlehttps://doi.org/10.15480/882.1514910.1002/jcc.2722110.15480/882.15149Journal Article