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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 5.

Relative Energies (kJ/mol) on the M2+(H2O)2 Surface

Be Mg Ca Sr Ba
M+ + H2O+ + H2O +531.3 +366.3 +489.5 +498.6 +546.3
est curve crossing +988.8 +606.3
M2+ + 2H2O +1107.1 +639.7 +432.4 +359.8 +301.8
M+(H2O) + H2O+ +269.1 +236.0 +374.2 +404.1 +458.1
est curve crossing +468.0 +294.6
M2+(H2O) + H2O +491.7 +297.1 +199.3 +167.7 +141.4
M2+(H2O)2 +0.0 +0.0 +0.0 +0.0 +0.0
TS1 +275.9 +152.9 +78.0 +57.9 +40.5
second shell +131.9 +71.4 +56.6 +39.9
TS2 +165.0 +139.4 +157.3 +161.9
MOH+ + H3O+ −104.8 −33.6 −65.3 −32.6 −18.6