Table 4. Mulliken Atomic Charges/Atomic Charges Using the Natural Population Analysis of the Reactants, Transition States, Intermediates, and Products for (D2).

M06/6-311+G(d,p)//B3LYP/6–31+G(d)
solvent = water
atomic charges
structuresa	Si1	O1	O2	H
RC	1.33/2.19	–0.66/–1.13	–0.66/–1.13	0.36/0.53
TS1	1.28/2.17	–0.62/–1.01	–0.88/–1.28	0.44/0.56
IM	1.23/2.16	–0.67/–0.95	–0.74/–1.30	0.52/0.56
TS2	1.05/2.19	–0.62/–0.96	–0.70/–1.29	0.45/0.55
PC	1.25/2.22	–0.68/–1.01	–0.84/–1.28	0.37/0.52

^aRefer to Figure 2 for atom labeling: RC (reactant complex), TS (transition state), IM (intermediates), and PC (product complex).