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. Author manuscript; available in PMC: 2006 Mar 22.
Published in final edited form as: J Am Chem Soc. 1999 Feb 24;121(7):1565–1573. doi: 10.1021/ja982653+

Table 6.

Natural Partial Charges for the Stationary Points of the Ca2+(H2O)2 → CaOH+ + H3O+ Reaction

unit Ca2+(H2O)2 TS1 second shell TS2 CaOH+ + H3O+
Ca +1.94 +1.94 +1.94 +1.87 +1.84
O1 −1.07 −1.13 −1.16 −1.36 −1.35
H1 +0.55 +0.55 +0.54 +0.49 +0.51
H2 +0.55 +0.54 +0.53 +0.58 +0.58
O2 −1.07 −0.96 −0.92 −0.76 −0.74
H3, H4 +0.55 +0.53 +0.54 +0.59 +0.58
sum
 CaOH+ +1.42 +1.36 +1.32 +1.00 +1.00
 H3O+ +0.58 +0.64 +0.69 +1.00 +1.00