TABLE 2.

Individual Ca-O distances corresponding to the best-fit models for the Ca²⁺-BR complex and Ca²⁺ in water

BR-S6	Ca2+sol.-S8r
rCa-O (Ǻ)	rCa-O (Ǻ)
2.32	2.31
2.32	2.40
2.32	2.33
2.32	2.37
2.32	2.31
2.32	2.31
	2.52
	2.31

All Ca-O values in the clusters are considered as independent parameters (see text). The statistical error in all cases is <0.01 Ǻ.