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. Author manuscript; available in PMC: 2008 Oct 21.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2008;112(37):14297–14305. doi: 10.1021/jp803917t

Table 5.

Solvation free energy (ΔGsol, kcal/mol) and binding energy (ΔEbinsol,kcal/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 ΔEbinsol −6.0 −6.4 −6.7 −8.6 −4.9
a

ΔGsol=ECPCM-MP2EMP2

b

ΔEbinsol=ΔEbin+ΔΔGsol, ΔΔGsol = ΔGsol (AB,rc)−ΔGsol (AB,r = 12)