Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.

• Authors: MORGADO Claudio; JUREČKA Petr; SVOZIL Daniel; HOBZA pavel; ŠPONER Jiří
• Year of publication: 2010
• Type: Article in Periodical
• Magazine / Source: Physical Chemistry Chemical Physics
• MU Faculty or unit: Faculty of Science
• Field: Physical chemistry and theoretical chemistry
• Keywords: quantum chemistry; stacking; force field
• Description: We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to dimers that are either vertically compressed (parallel structures) or contain close interatomic contacts (non-parallel structures).

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