Binding energies (ΔE) and change in enthalpy (ΔH) of canonical and mispair AT, GC, and TT base pairs optimized at the B3LYP-D3/6-31G* level of theory in the aqueous phase. Values are given in kcal mol−1.
| Hg2+-mediated system | B3LYP-D3/6-31G* ΔE (kcal mol−1) | B3LYP-D3/6-31G* ΔH (kcal mol−1) |
|---|---|---|
| DATD | −54.2 | −48.0 |
| DGCD | −52.3 | −46.4 |
| DTTD | −69.4 | −61.9 |
| PATP | −51.5 | −45.8 |
| PGCP | −51.7 | −46.3 |
| PTTP | −80.7 | −75.1 |
| DATGCD | −120.8 | −108.5 |
| DTTTTD | −156.4 | −144.8 |
| DTTTTP | −155.2 | −146.0 |
| PTTTTP | −156.6 | −147.9 |