Table 3. Thermochemical Data at 298.15 K for the TPSS-D3 Free Energies, Enthalpies, and Entropies for Reaction Dimer → 2 Monomera.
| complex | ΔG (kcal·mol–1) | ΔH (kcal·mol–1) | ΔS (kcal·mol–1·K–1) |
|---|---|---|---|
| U-Ph | 9.2 | 24.8 | 0.059 |
| Nd-Ph | 8.7 | 24.1 | 0.058 |
| U-iPr | 8.7 | 23.6 | 0.057 |
| U-tBu | 7.1 | 22.0 | 0.057 |
| Nd-tBu | 6.6 | 20.7 | 0.054 |
| U-Et | 3.8 | 18.5 | 0.056 |
| Nd-iPr | 3.6 | 18.1 | 0.055 |
| Sm-iPr | 3.5 | 18.3 | 0.056 |
| Nd-Et | 1.8 | 16.0 | 0.054 |
| Er-iPr | 1.0 | 15.7 | 0.056 |
| Tb-iPr | –0.2 | 14.6 | 0.056 |
a
Free energies have been computed by assuming a concentration of 1 M for all species taking benzene as the solvent.