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. 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 1.

Distances (Å) between pristine graphene and nucleobases in the binding complexes optimized at the M06-2X/6-31G(d) level

Distance hexagon pentagon O NH2 CH3
N H C H
C72H24-Adenine 3.137 3.156 3.126 2.864
C72H24-Guanine 3.132 3.163 2.964 3.129 2.606
C72H24-Thymine 3.103 2.943 3.253 2.580
C72H24-Cytosine 3.124 2.968 3.124 2.900