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- W2895550959 abstract "(12/12)CASPT2, (16/14)CASPT2, B3LYP, and CCSD(T) calculations have been carried out on 1,8‐Naphthoquinone (1,8‐ NQ ), to predict the low‐lying electronic states and their relative energies in this non‐Kekulé quinone diradical. CASPT2 predicts a 1 A 1 ground state, with three other electronic states— 3 B 2 , 3 B 1 , and 1 B 1 —within about 10 kcal/mol of the ground state in energy. On the basis of the results of these calculations, it is predicted that NIPES experiments on 1,8‐ NQ •– will find that 1,8‐ NQ is a diradical with a singlet ground state. © 2018 Wiley Periodicals, Inc." @default.
- W2895550959 created "2018-10-12" @default.
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- W2895550959 date "2018-10-03" @default.
- W2895550959 modified "2023-09-25" @default.
- W2895550959 title "Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet" @default.
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- W2895550959 doi "https://doi.org/10.1002/jcc.25551" @default.
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