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. Author manuscript; available in PMC: 2006 Mar 27.
Published in final edited form as: J Phys Chem A. 2005 Apr 28;109(16):3608–3616. doi: 10.1021/jp04416i

TABLE 1.

Calculated Proton and Silver Ion Affinities of Ligands

ligand (L) proton affinitya,b silver ion affinitya,c silver ion affinity-proton affinitya proton affinitya,b of Ag(L)2−
CH3COO− 345.5 149.8 −195.7 305.6
NO3− 323.1 134.1 −189.0 282.3
CF3SO3− 299.1 121.6 −177.5 264.9
PF6− 280.7 112.9 −167.8 248.8
a

In units of kcal/mol.

b

B3LYP/6-31+G(d)//MP(2)(full)/G-311 + G(2d,2p).

c

Hay–Wadt VDZ (n + 1) ECP.