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. Author manuscript; available in PMC: 2009 Oct 29.
Published in final edited form as: J Phys Chem A. 2009 Oct 29;113(43):11685–11692. doi: 10.1021/jp902754p

Figure 4.

Figure 4

B3LYP and B3LYP/MM ground-state energies (kcal/mol) of PSBR relative to SBR [QM model: (a) R2 and (b) R2 + Wat2b] in the gas phase and in RH, HB, and MUV pigment environments at the ONIOM-EE structures optimized with R1.