Table 4.

The strongest binding energies in gas phase ( ΔE_bin, kcal/mol) and in aqueous solution ($(\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}},\text{kcal}/\text{mol})$, for the self stacking of nucleobases (A, G, C and T) and their cross stacking with (5,5) and (10,0) SWCNT

System	Binding energy	Methods	A	G	C	T
dimer	ΔEbin	MP2/6-311++G(d,p)	−10.7	−13.1	−9.7	−7.3
		MP2/aug-cc-pVDZa		−13.2	−10.2
		MP2/6-31G(0.25)b	−8.1	−12.5	−8.4	−6.9
	$\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}$	MP2-CPCM	−6.9	−6.5	−3.3	−3.6
Base+(10,0)	ΔEbin	MP2	−13.8	−14.6	−11.3	−12.5
		LDAd				−7.3
	$\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}$	MP2-CPCM	−10.7	−10.1	−8.5	−9.5
Base+(5,5)	ΔEbin	MP2	−13.3	−14.3	−11.1	−12.4
		HF+vdwe	−12.5	−13.4	−10.6	−11.3
		LDAc	−8.2
	$\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}$	MP2-CPCM	−11.1	−11.3	−7.1	−9.9

^aRef ¹⁶

^bRef. ²⁰

^cRef ²² for A on (6,6)

^dRef ²² for T on (8,0)

^eRef.²³