0181453 - UFCH-W 20020121 RIV US eng J - Journal Article
Hobza, Pavel - Šponer, Jiří
Towards True DNA Base Stacking Energies: MP2, CCSD(T) and Complete Basis Set Calculations.
Journal of the American Chemical Society. Roč. 124, - (2002), s. 11802-11808. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : DNA base * Complete basis set calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.201, year: 2002

Stacking energies in low-energy geometries of pyrimidine, uracil, cytosine, and guanine homodimers were determined by the MP2 and CCSD(T) calculations utilizing a wide range of split-valence, correlation-consistent, and bond-functions basis sets. The CBS MP2 calculations and the CCSD(T) correction, when taken together, bring only marginal changes to the relative stability of H- bonded and stacked base pairs, with a slight shift of ca. 1 kcal/mol in tavor of H- bonding.
Permanent Link: http://hdl.handle.net/11104/0078018