Experimental and estimated solvation free energies (kcal mol⁻¹) employed in the calculations. Estimated ΔG^s are determined as a multiple of ΔG⁷⁸ (exp) and ΔG^ε/ΔG⁷⁸ ratio from SMD calculations given on the left of the respective ΔG^ε (est) column.

Metal ion	ΔG78 (exp)50	ΔG32/ΔG78 (calc)	ΔG32 (est)	ΔG4/ΔG78 (calc)	ΔG4 (est)	ΔG2/ΔG78 (calc)	ΔG2 (est)
Li+	−123.5	0.974	−120.3	0.768	−94.8	0.560	−69.2
Na+	−98.3	0.968	−95.2	0.763	−75.0	0.554	−54.5
K+	−80.8	0.960	−77.5	0.757	−61.1	0.545	−44.0
Rb+	−76.6	0.971	−74.4	0.766	−58.7	0.557	−42.7
Cs+	−71.0	0.967	−68.7	0.764	54.2	0.554	−39.3
Cu+	−148.7a	0.978	−145.4	0.770	−114.5	0.562	−83.5
Ag+	−114.5	0.975	−111.6	0.768	−88.0	0.560	−64.1
Au+	−124.8b	0.977	−121.9	0.768	−95.9	0.561	−70.0

^aEstimated from the experimental solvation energy of Ag⁺ and the respective ratio between the calculated ΔG^s of Cu⁺ and Ag⁺.

^bEstimated from the experimental solvation energy of Ag⁺ and the respective ratio between the calculated ΔG^s of Au⁺ and Ag⁺.