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. Author manuscript; available in PMC: 2010 Oct 13.
Published in final edited form as: J Chem Theory Comput. 2009 Oct 13;5(10):2702–2716. doi: 10.1021/ct9002898

Figure 2.

Figure 2

Diabatic energy profiles of the reactant state computed using the BLDFT method (D11 in blue) and wave function theory with the block-localized Kohn–Sham orbitals (H11(KS) in red) and of the product state using the BLDFT method (D22 in brown) and wave function theory (H22(KS) in green) for (a) [Cl− + CH3Cl], (b) [F− + CH3Cl], and (c) [HO− + CH3F] reactions.