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Theoretical details are given in the following. (a) Basis set. Hay, P. J.; Wadt, W. R. LANL2DZ. J. Chem. Phys. 1985, 82, 270, 284, 299. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359. (b) Functional. Becke, A. D. B3P86. J. Chem. Phys. 1993, 98, 5648. Perdew, J. P. Phys Rev. B. 1986, 33, 8822. (c) Preliminary results suggest that the singlet-state species are all lower in energy then the corresponding triplet-state species.
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