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. Author manuscript; available in PMC: 2010 Feb 4.
Published in final edited form as: J Am Chem Soc. 2009 Feb 4;131(4):1550–1556. doi: 10.1021/ja8082818

Figure 3.

Figure 3

HOMO for the optimized ε 186–HOT (Mg2+) reactant structure (QM subsystem only), cutoff = 10−3 au. Orbital colors denote sign of the respective lobe (red = positive). Note that the orientation is the same as in Figure 2.