Table 5.
Free energies of THF-solvated mixed tetramer formation of 1-methoxyallenyllithium with lithium chloride
| Method | T [K] | Free energy [kcal mol−1 per Li] | ||
|---|---|---|---|---|
| [LiAln]2[LiCl]2 | [LiAln][LiCl]3 | [LiAln]3[LiCl] | ||
| B3LYP | 200 | −2.53 | −2.27 | −1.85 |
| B3LYP | 298.15 | −4.26 | −4.09 | −3.30 |
| MP2 | 200 | 1.86 | 2.17 | 2.47 |
| MP2 | 298.15 | 0.126 | 0.343 | 1.02 |