Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA

► The structures of dGpdC and dGpdCpdG predicted by M05-2X and M06-2X are close to those by the MP2 method. ► The base-stacking patterns in nucleotide oligomers predicted by M05-2X and M06-2X are close to those by the MP2 method. ► The electron densities between the stacked nucleobases predicted by M05-2X and M06-2X are close to that by the MP2 method. ► M05-2X and M06-2X functionals provide a reliable description for the intra-strand H-bonding in single strands of DNA. ► M06-2X and M05-2X are among the most promising tools for the study of stacking and H-bonding dominated DNA systems.