Table 1.
Verticalseparation (r/Å), dipole moment (D/debye), and binding energies (ΔEint/kcal/mol) of adenine dimers predicted by MPWB1K/cc-pVDZ and MP2/cc-pVDZ, and the binding energies for the dimers corrected with MP2/6-311++G(d,p).
| Dimers | MPWB1K/cc-PVDZ | MP2/cc-PVDZ | MP2/6-311++G(d,p)// | MP2/6-311++G(d,p) | ||||
|---|---|---|---|---|---|---|---|---|
| MPWB1K/cc-PVDZ | // MP2/cc-PVDZ | |||||||
| r | D | ΔEint* | r | D | ΔEint | ΔEint | ΔEint | |
| A1: ftb, displaced parallel | 3.2 | 4.6 | −5.9 | 3.0 | 5.1 | −5.6 | −7.7 | −7.9 |
| A2: ftb, displaced antiparallel | 3.3 | 0.1 | −7.3 | 3.1 | 0.0 | −8.9 | −10.7 | −11.6 |
| A3: ftb, rotated | 3.2 | 3.7 | −6.9 | 3.1 | 4.1 | −6.4 | −9.1 | −9 |
| A4: ftf | 3.2 | 4.5 | −7.1 | 3.0 | 4.5 | −5.8 | −9.5 | −8.7 |
| A5: ftf | 3.3 | 4.1 | −5.3 | 3.1 | 4.2 | −4.8 | −7.1 | −7.1 |
*
without BSSE