Table 2. Enthalpy Changes and Barrier Heights (kJ mol–1, 0 K) at the CCSD(T)/aug-cc-pVTZ Levels of Theory.
| reactive step | ΔH00 (kJ mol–1) | barrier heights (kJ mol–1) |
|---|---|---|
| CN + C2H3CN → MIN1 | –236 | none |
| CN + C2H3CN → MIN2 | –231 | none |
| CN + C2H3CN → MIN3 | –152 | 10 |
| CN + C2H3CN → MIN4 | –178 | none |
| CN + C2H3CN → MIN5 | –99 | none |
| MIN1 → MIN2 | 4 | 5 |
| MIN1 → MIN4 | 58 | 145 |
| MIN1 → H + E-NC–CH=CH–CN | 163 | 185 |
| MIN1 → HCN + CH=CH–CN | 186 | 223 |
| MIN2 → MIN3 | 80 | 406 |
| MIN2 → H + Z-NC–CH=CH–CN | 163 | 184 |
| MIN3 → MIN5 | 53 | 159 |
| MIN3 → NCCN + CH2CH | 131 | 151 |
| MIN4 → MIN3 | 26 | 176 |
| MIN4 → H + CH2=C(CN)2 | 119 | 154 |