Table 1. Activation Energies (Ea) and Gibbs Energies of Activation (ΔG‡) for the Unimolecular Dissociation of 2-EE (in kJ mol–1) at 298.15 K.
| B3LYP/6-31G(d) |
G3MP2 |
G3B3 |
||||
|---|---|---|---|---|---|---|
| transition states | Ea | ΔG‡ | Ea | ΔG‡ | Ea | ΔG‡ |
| TSA | 288 | 288 | 290 | 289 | 289 | 289 |
| TSB | 405 | 410 | 388 | 386 | 398 | 404 |
| TSC | 376 | 375 | 375 | 375 | 375 | 375 |
| TSD | 306 | 305 | 315 | 316 | 316 | 316 |
| TSE | 298 | 298 | 311 | 314 | 317 | 317 |
| TSF | 287 | 284 | 291 | 286 | 290 | 288 |
| TSG | 273 | 274 | 292 | 291 | 287 | 288 |
| TSH | 372 | 370 | 381 | 381 | 381 | 379 |
| TSI | 321 | 327 | 343 | 347 | 342 | 348 |
| TSJ | 266 | 267 | 269 | 268 | 269 | 269 |
| TSK | 520 | 519 | 520 | 519 | 518 | 517 |