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Loukova, G. V.; Milov, A. A.
High energy chemistry, 12/2023, Letnik: 57, Številka: 6Journal Article
For the first time, charge characteristics of an organometallic complex with a radiative LMCT (ligand-to-metal charge transfer) state have been systematically evaluated using 124 methods at different levels of theory (for Ti(η 5 :η 1 -CpCMe 2 CB 10 H 10 C) 2 taken as an example). Reliability of the results of calculation in the Mulliken approximation was considered.
