. Author manuscript; available in PMC: 2015 Feb 1.

Published in final edited form as: J Mol Graph Model. 2013 Oct 24;0:10.1016/j.jmgm.2013.10.007. doi: 10.1016/j.jmgm.2013.10.007

Table 2.

Binding energies (kcal/mol) of DNA nucleobases on nano graphene (C₇₂H₂₄, C₇₈H₂₄, C₈₆H₂₆, C₁₀₆H₂₈) at the M06-2x and B97-D levels. The data in Basis sets, A:6-31G(d); B: 6-311++G(d,p); C:6-31G(d,p)

	M06-2X /A	M06-2X/B// M06-2X/A	B97-D/B//M06-2X/A	MP2/B^a	B97D/TZ V(2d,2p)^b	vdW-HF/C^c	LDA^d	vdW-DF^e	B3LYP-D/A// (M06-2X/A:AM1)^f	wB97XD/C^g
C₇₂H₂₄-Adenine	(16.6)	14.7 (20.1)	18.4 (23.3)	21.7	20.2	14.8	14.1	16.4	15.0	20.3
C₇₈H₂₄-Adenine	(16.4)	14.7 (20.2)	18.9 (23.9)
C₈₆H₂₆-Adenine	(16.4)	14.5 (20.0)	18.4 (23.4)
C₁₀₆H₂₈-Adenine	(16.2)	14.6 (20.0)	19.0 (23.9)
C₇₂H₂₄-Guanine	(20.2)	18.2 (24.2)	21.6 (27.0)	24.6	24.2	15.1	11.3		17.5	22.5
C₇₂H₂₄-Thymine	(15.8)	14.2 (19.1)	16.3 (20.8)	21.4	19.0	14.8	11.3		14.3	18.4
C₇₂H₂₄-Cytosine	(15.6)	14.1 (18.6)	15.8 (19.9)	18.4	18.5	7.9	11.3^a 9.0^d		13.3	18.9

Ref. [9]

Ref.[10]

Ref.[11]

Ref.[12]

Ref.[13]

Ref. [14]

Ref.[16]