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(a) The energies do not include a ZPE correction and refer to T = 0 K. (b) (b) The preference for the g1 π-complex conformer in β-donor-substituted derivatives is not unexpected. However, it is noted that the level of theory used is not likely to describe weak complexes well.
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(a) (a) The energies do not include a ZPE correction and refer to T = 0 K. (b) (b) The preference for the g1 π-complex conformer in β-donor-substituted derivatives is not unexpected. However, it is noted that the level of theory used is not likely to describe weak complexes well.
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The single-point energy calculations for the singlet spin manifold were generally performed using the Gaussian keywords guess=mix,always, Nonzero values of S2, however, were only obtained for biradical-like geometries much beyond the transition structure
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2, however, were only obtained for biradical-like geometries much beyond the transition structure.
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2) were summed up.
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(a) The fact that B3LYP tends to overestimate the stability of (n → π*) triplet states has been observed before. Muthukrishnan, S.; Mandel, S. M.; Hackett, J. C.; Singh, P. N. D.; Hadad, C. M.; Krause, J. A.; Gudmundsdóttir, A. D. J. Org. Chem. 2007, 72, 2757.
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