System | Total energy (duplex) | Dispersion contribution | ΔΔH298 | Δ(-T. ΔS298) | ΔΔG298 duplex | ΔG298 single chain | ΔΔG298b |
|---|
Z-CGCG | 0.0 |
0.0
| 0.0 | 0.0 |
0.0
|
0.0
| -60.3 |
B-CGCG | 6.2 |
-5.1
| 8.0 | +3.9 | +11.9 |
+3.1
| -54.7 |
Z-ATAT | 0.0 |
0.0
| 0.0 | 0.0 | 0.0 |
0.0
| -44.9 |
B-ATAT | -7.6 |
-12.5
| -7.0 | +2.7 | -4.3 |
-1.8
| -45.7 |
- aThermochemistry computed at geometries optimised at the ωB97XD/6-31G(d) level with application of a SCRF solvent continuum field for water, with thermal corrections derived from computed vibrational frequencies. The dispersion corrections are computed for geometries optimized at theωB97XD/6-311G(d, p) level with application of a SCRF solvent continuum field for water. The display coordinates are those obtained at this level. bFree energy for the dimerisation of a single strand to a duplex.
