Table 2. Results for Single-Ion, Ion–Ion, and Ion–RNA Properties for the Optimized Parameters in Direct Comparison with Experimental Results^a.

	ΔGsolv [kJ/mol]	R1 [nm]	n1	D0 [10–5 cm2/s]	ΔGb0 [kBT]	Rb [nm]	acc
microMg	–2532.9 ± 1	0.207 ± 0.004	6	0.754 ± 0.006	–0.633 ± 0.6	0.207 ± 0.004	0.93 ± 0.01
nanoMg	–2532.0 ± 1	0.209 ± 0.004	6	0.750 ± 0.004	–0.375 ± 0.1	0.207 ± 0.004	0.97 ± 0.01
exp.	–253279	0.209 ± 0.00466	666	0.70679	–1.03662	0.206–0.20863	0.9380

^aSolvation free energy of neutral MgCl₂ ion pairs ΔG_solv, Mg²⁺–oxygen distance in the first hydration shell R₁, coordination number of the first hydration shell n₁, self-diffusion coefficient D₀, binding affinity toward the phosphate oxygen of DMP ΔG_b⁰, Mg²⁺–phosphate oxygen distance in the inner-sphere conformation R_b, and a_cc is the activity derivative of a MgCl₂ solution at 0.25 M concentration. ΔG_b is derived from the log stability constant of the DMP (log K = 0.45) given in ref (62).