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Activation energies and Gibbs energies of activation for the reaction of EHP with NH3, Pathways F1 and F2, at B3LYP/6–311++G(3df,3pd).
| Theory/basis set | TSF1 | TSF2 | ||
|---|---|---|---|---|
| Ea | ΔG‡ | Ea | ΔG‡ | |
| B3LYP/6-31G(d) | 287 | 298 | 298 | 303 |
| B3LYP/6–311++G(3df,3pd) | 273 | 287 | 284 | 292 |
| M11/6-31G(d) | 384 | 393 | 399 | 405 |
| M06-2X/6-31G(d) | 382 | 388 | 395 | 399 |
| APFD/6-31G(d) | 307 | 315 | 320 | 324 |
| B3LYP/6-31G(2df,p) | 285 | 296 | 294 | 299 |
| SMD | 111 | 124 | 111 | 124 |
| PCM | 133 | 148 | 133 | 148 |
