Table 5.

Solvation free energy (ΔG^sol, kcal/mol) and binding energy ($\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}},\text{kcal}/\text{mol})$ in aqueous solutions of adenine dimer (dimer A2) predicted with MP2/6-311++G(d,p)//MPWB1K/cc-pVDZ using CPCM model with a variety of atomic radii

	UA0	UAKS	UAHF	BONDI	PAULING
a ΔGsol	−29.5	−30.1	−26.1	−32.3	−34.7
b $\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}$	−6.0	−6.4	−6.7	−8.6	−4.9

^aΔG^sol=E^CPCM-MP2−E^MP2

^b$\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}=\mathrm{\Delta }{E}_{\mathit{\text{bin}}}+\mathrm{\Delta }\mathrm{\Delta }{G}^{\text{sol}},$ ΔΔG^sol = ΔG^sol (AB,r_c)−ΔG^sol (AB,r = 12)