Table 3. Mulliken Atomic Charges/Atomic Charges Using the Natural Population Analysis of the Reactants, Transition States, and Products for (D1).

M06/6-311+G(d,p)//B3LYP/6–31+G(d)
solvent = water
atomic charges
structuresa	Si1	O1	O2	H
RC	1.17/2.20	–0.61/–1.15	–0.42/–0.80	0.34/0.52
TS	1.29/2.13	–0.64/–1.09	–0.46/–0.87	0.39/0.55
PC	1.19/2.22	–0.71/–1.03	–0.47/–0.96	0.38/0.51

^aRefer to Figure 1 for atom labeling: RC (reactant complex), TS (transition state), and PC (product complex).