Table 1.
Free energies of gas-phase mixed dimer and mixed trimer formation of 1-methoxyallenyllithium with lithium chloride
| Method | T [K] | Free energy [kcal mol−1 per Li] | ||
|---|---|---|---|---|
| [LiAln][LiCl] | [LiAln][LiCl]2 | [LiAln]2[LiCl] | ||
| B3LYP | 200 | 3.22 | −2.73 | −0.0444 |
| B3LYP | 298.15 | 2.75 | −2.47 | −0.130 |
| MP2 | 200 | 5.27 | −2.81 | 1.00 |
| MP2 | 298.15 | 4.80 | −2.56 | 0.915 |