Table 3. Energies and Gibbs Energies (kJ mol–1) for the Reaction (MgCl2)n + (TiCl4)m → (MgCl2)n–(TiCl4)m, Where n = 14, 19.
| n | m | ΔrE/M06-2X | ΔrG/M06-2X | ΔrG-c/M06-2Xa |
|---|---|---|---|---|
| 14 pipe | 8 | –656.7 | –215.4 | –350.4 |
| 14 pipe | 9 | –772.4 | –232.7 | –401.8 |
| 14 pipe | 10 | –845.1 | –234.7 | –425.3 |
| 14 pipe | 11 | –845.6 | –185.5 | –389.3 |
| 14 diamond | 8 | –804.1 | –287.3 | –447.2 |
| 14 diamond | 9 | –873.3 | –305.4 | –481.0 |
| 14 diamond | 10 | –980.9 | –337.9 | –538.8 |
| 14 diamond | 11 | –965.2 | –285.9 | –495.2 |
| 19 | 10 | –919.1 | –289.8 | –484.6 |
| 19 | 11 | –983.8 | –299.9 | –511.3 |
| 19 | 12 | –1049.4 | –315.0 | –541.5 |
| 19 | 13 | –1026.1 | –244.0 | –486.2 |
a
Correction to condensed phase by multiplication of the TΔS term by 2/3.