Author(s): Kamya PR; Muchall HM;

We have evaluated the performance of three (TD-)DFT functionals with the 6-31+G(d,p) basis set for the reproduction of experimental geometries, vertical ionization potentials, and low excitation energies of a selection of [2.2] and [3.3]paracyclophanes. Overall, (TD-)BH& H outperforms both (TD-)B3LYP and (TD-)PBE0. Some shortcomings are shown by B3LYP ...

Article GUID: 19055395

Author(s): Kamya PR; Muchall HM;

Calculated electron densities from PBE0/6-31+G(d,p) were analyzed with respect to the hydrogen bonding within a nucleic acid base pair and the p-stacking between sets of base pairs. From published X-ray crystallographic data, base pairs were isolated from a total of 11 DNA and RNA duplexes, and their experimental geometry was maintained throughout the ana ...

Article GUID: 21721560