Table 3. Activation Energies and Gibbs Energies of Activation (Ea and ΔG‡) for the Bimolecular Reaction of 2-EE with Isobutanol (in kJ mol–1) at 298.15 K.
| B3LYP/6-31G(d) |
G3MP2 |
G3B3 |
||||
|---|---|---|---|---|---|---|
| transition states | Ea | ΔG‡ | Ea | ΔG‡ | Ea‡ | ΔG |
| TSP | 364 | 368 | 347 | 351 | 360 | 364 |
| TSQ | 351 | 352 | 349 | 351 | 348 | 389 |
| TSR | 438 | 435 | 433 | 430 | 431 | 429 |
| TSS | 446 | 445 | 448 | 447 | 451 | 450 |