Abstract
The accuracy of the semiempirical molecular orbital method PM3 with dispersive corrections (PM3-D, PM3-D∗), for computing the interaction energy of nucleic acid bases with graphene and single-wall carbon nanotubes has been assessed by comparison with dispersion corrected density functional theory (DFT-D) and with MP2 data. This semiempirical approach is shown to be considerably more accurate and cost effective than many pure density functionals.
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