10.1021/jp066553z.s001 Ross E. A. Kelly Ross E. A. Kelly Lev N. Kantorovich Lev N. Kantorovich Planar Heteropairing Possibilities of the DNA and RNA Bases:  An ab Initio Density Functional Theory Study American Chemical Society 2007 guanine quality quantum chemistry stabilization energies pairs show binding sites ab initio density RNA heteropairs DNA DFT Planar Heteropairing Possibilities adenine cytosine 2007-03-15 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Planar_Heteropairing_Possibilities_of_the_DNA_and_RNA_Bases_An_ab_Initio_Density_Functional_Theory_Study/3018910 All hydrogen-bonded planar structures of complementary (adenine−thymine, cytosine−guanine, and adenine−uracil) and noncomplementary (adenine−cytosine, adenine−guanine, cytosine−thymine, cytosine−uracil, guanine−thymine, guanine−uracil, and thymine−uracil) heteropairings are systematically investigated. Using the idea of binding sites discussed in our previous work on homopairs [Kelly et al. <i>J. Phys. Chem. B </i><b>2005</b>, <i>109</i>, 11933−11939; 22045−22052; <i>J. Phys. Chem. B</i> <b>2006</b>, <i>110</i>, 2249−2255] and the ab initio density functional theory (DFT), we found 9 adenine−thymine, 9 adenine−uracil, 7 cytosine−guanine, 6 adenine−cytosine, 9 adenine−guanine, 6 cytosine−thymine, 6 cytosine−uracil, 7 guanine−thymine, 7 guanine−uracil, and 9 thymine−uracil strong heteropairs. The stabilization energies of the pairs show a wide variation from −0.45 up to −1.12 eV, the most stable being the Watson−Crick cytosine−guanine pair. The geometries and stabilities of the selected pairs, where high quality quantum chemistry and/or DFT calculations are available, are found to compare extremely well with our calculations. The obtained set of 75 stable heteropairs can be used in modeling larger super-structures (based on DNA and RNA heteropairs) seen on various surfaces.