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. Author manuscript; available in PMC: 2015 Oct 1.
Published in final edited form as: J Am Chem Soc. 2008 Jul 9;130(31):10282–10292. doi: 10.1021/ja802122s

Table 2.

Stabilization Energies of Adenine Dimer Cation Radical in Various Stacked Formsa

method
(all full optimization)		 symmetry interbase distance (Å)
 Eint (kcal/mol)
(BSSE corrected)
parallelb antiparallelb parallelb antiparallelb
Dimer Cation Radical
B3LYP/6-31G* Cs 3.4– 3.9 – −12.08 –
MP2/6-31G* Cs 2.9– 3.4 2.9– 3.2 −15.64 −16.32
MPWB95/6-31G* Cs 3.2– 3.5 3.1– 3.4b −11.54 −14.76
MP2/6-31G* C1 (skew) 2.9– 3.5 −13.54
Neutral Dimer
MPWB95/6-31G* Cs 3.5– 3.6 3.2– 3.4 3.06 −2.91
MP2/6-31G* Cs 3.4– 3.5 −0.91
MP2/6-31G* C1 3.1– 3.4 −5.8
a

Gas phase calculations. Energies calculated using eq 1. All calculations are BSSE corrected.

b

The parallel conformation was generated by placing the two adenine rings symmetrically along the axis normal to the adenine ring plane. The starting geometry for antiparallel conformation was obtained by rotating one of the two adenine rings in the parallel conformation by 180° (see Supporting Information Figures S11 and S12).