Table 5. Mulliken Atomic Charges/Atomic Charges Using the Natural Population Analysis of the Reactants, Transition States, and Products for (D3).

M06/6-311+G(d,p)//B3LYP/6–31+G(d)
solvent = water
atomic charges
structuresa	C1	O1	O2	H
RC	–0.69/–0.51	–0.45/–0.81	–0.53/–0.82	0.41/0.52
TS	–0.58/–0.41	–0.54/–0.92	–0.72/–0.87	0.40/0.53
PC	–0.69/–0.51	–0.68/–1.02	–0.31/–0.66	0.36/0.50

^aRefer to Figure 3 for atom labeling: RC (reactant complex), TS (transition state), and PC (product complex).