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2 = 0.991.
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note
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0 = 26.98(0.04); s = -1.74(0.08); a = -0.62(0.08)
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Calculations were performed with the AM1 semiempirical Hamiltonian and a CI of ∼400 configurations based on selected excitations from an active space of 10 orbitals surrounding the HOMO-LUMO gap, using the AMPAC program suite (AMPAC, 6.55, Semichem Inc., 7128 Summit, Shawnee, KS 66216, 1999).
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