Table 3.

Vertical separation (r/Å), dipole moment (D/Debye) and binding energy (ΔE_int/kcal/mol) of the stacking complex of nucleobases with (5,5) and (10,0) SWCNTs predicted by MPWB1K/cc-pVDZ, and binding energy corrected by MP2/6-311++G(d,p)//MPWB1K/cc-pVDZ. The symbol A+(5,5)_S1 represents the stacking configuration S1 of A with (5,5), and so on.

	MPBB1K/cc-pVDZ			MP2/6-311++G**/MPWB1K/cc-pVDZ)
Stacking complex	r	D	ΔEinta	ΔEint (HF)	ΔEint	$\mathrm{\Delta }{E}_{\mathit{\text{bin}}}^{\mathit{\text{sol}}}$	qb
A+(5,5)_S1:C=C bridge	3.3	2.4	−5.4	8.1	−12.6	−10.6	−0.14
A+(5,5)_S2: C-η6, N-η6	3.3	3.0	−5.6	8.5	−13.0	−11.1	−0.12
A+(5,5)_S3: undisplaced	3.4	2.7	−1.1	7.3	−11.1	−9.8	−0.12
A+(5,5)_S4: C-η6, 2N-η6	3.4	3.9	−6.6	6.1	−13.3	−10.7	−0.14
A+(10,0)_S1: C-η6	3.2	3.1	−5.8	7.9	−13.6	−10.9	−0.12
A+(10,0)_S2: undisplaced	3.4	3.5	−4.7	6.5	−12.6	−9.9	−0.11
A+(10,0)_S3: C=C bridge	3.2	3.3	−5.3	6.9	−13.4	−10.5	−0.12
A+(10,0)_S4: C-η6	3.2	3.4	−6.3	6.9	−13.8	−10.7	−0.13
G+(5,5)_S1: undisplaced	3.4	6.4	−7.4	5.0	−13.4	−9.8	−0.14
G+(5,5)_S2: C-η6	3.2	6.1	−8.6	8.3	−13.9	−11.3	−0.13
G+(5,5)_S3: 3 N-η6	3.3	7.1	−10.0	5.5	−14.3	−9.5	−0.17
G+(5,5)_S4: C=C bridge	3.3	6.3	−8.9	7.3	−14.0	−11.0	−0.13
G+(10,0)_S1: C- η6	3.4	5.6	-5.1	8.0	−13.2	−10.1	−0.14
G+(10,0)_S2: undisplaced	3.3	5.4	−4.8	7.4	−13.4	−9.2	−0.14
G+(10,0)_S3: N- η6	3.2	5.6	−7.9	5.5	−14.6	−10.0	−0.14
G+(10,0)_S4: C=C bridge	3.3	5.4	−5.8	5.5	−13.3	−9.4	−0.13
T+(5,5)_S1: undisplaced	3.7	4.7	−2.4	0.7	−7.7		−0.14
T+(5,5)_S2: slightly displaced	3.7	4.4	−2.9	1.1	−8.4	−6.8	−0.15
T+(5,5)_S3: N- η6	3.5	4.0	−3.2	4.4	−9.1	−7.5	−0.13
T+(5,5)_S4: N- η6	3.3	4.4	−5.6	4.0	−10.4	−7.6	−0.17
T+(5,5)_S5: C=C bridge, N- η6	3.3	4.4	−6.9	5.2	−12.4	−9.9	−0.17
T+(5,5)_S6: C-N and C=C bridge	3.3	4.1	−4.5	6.6	−10.3	−8.6	−0.14
T+(10,0)_S1: undisplaced	3.3	3.8	−5.3	6.0	−11.5	−8.7	−0.15
T+(10,0)_S2: N- η6	3.2	3.9	−5.3	6.3	−11.1	−8.6	−0.14
T+(10,0)_S3: C- η6	3.3	3.9	−7.1	3.4	−12.5	−9.5	−0.15
T+(10,0)_S4: C=C bridge	3.3	3.8	−6.3	4.3	−12.2	−9.3	−0.15
C+(5,5)_S1: C-C bridge	3.6	5.9	−6.4	0.5	−9.3	−6.0	−0.12
C+(5,5)_S2: undisplaced	3.5	5.6	−5.9	0.1	−8.8	−5.5	−0.12
C+(5,5)_S3: N- η6	3.3	5.2	−7.1	5.9	−10.7	−7.1	−0.12
C+(5,5)_S4: C-N and C=C bridge	3.2	5.4	−6.8	6.4	−10.2	−6.9	−0.12
C+(5,5)_S5: 2 C- η6	3.3	5.8	−7.7	5.3	−11.1	−7.0	−0.12
C+(10,0)_S1: C=C bridge	3.4	6.1	−6.2	2.1	−10.8	−8.5	−0.12
C+(10,0)_S2: C-N bridge	3.4	5.2	−4.1	5.6	−9.2	−6.3	−0.12
C+(10,0)_S3: undisplaced	3.4	5.6	−3.4	4.2	−9.1		−0.11
C+(10,0)_S4: C- η6	3.3	5.9	−6.0	3.3	−11.2	−7.5	−0.12
C+(10,0)_S5: N- η6	3.2	5.1	−6.2	5.3	−11.3	−7.2	−0.12

^abinding energy without BSSE

^bq, charge (e) carried by nucleobases