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(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 1A1 ground state, with three other electronic states—3B2, 3B1, and 1B1—within about 10 kcal/mol of the ground state in energy. On the basis of the results of...
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