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Calculations have been performed at the density-functional theory (DFT) level (for a review, see: Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989) within the resolution-of-identiy (RI) approximation
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using the BP86 functional and a polarized split-valence (SVP) basis (Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571). The quantum chemical program package TURBOMOLE (Ahlrichs, R., et al. Universität Karlsruhe, Karlsruhe; for details see http://www.turbomole.com) has been used for these calculations.
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(Ochsenfeld, C.; Kussmann, J.; Koziol, F. Angew. Chem., Int. Ed. 2004, 43, 4485) which is part of the release 3.0 of the Q-Chem program package (for a detailed description, see http://www.qchem.com) using the BP86(VWN)
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