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. Author manuscript; available in PMC: 2014 Oct 24.
Published in final edited form as: J Phys Chem B. 2013 May 30;117(42):10.1021/jp4020146. doi: 10.1021/jp4020146

Figure 6.

Figure 6

The PM3/MM free energy surface calculated for MHDP + 2 QM water molecules (the model of the QM region given in Figure 5) (A) in the R1, R2 space for the cleavage of the P-O bond (B) for the 1W and the 2W PT mechanisms.