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Table D.1.
Activation energies for neutral-neutral reactions considered in this work, in kJ mol−1 with labels from Figure D.1. All energies are ZPE-corrected.
| Position | ΔUa (kJ mol−1) |
|---|---|
| C10H8 + C3H3 | |
| α | 50.8 |
| β | 61.6 |
| C9H8 + C4H3 | |
| αa | 34.1 |
| γ | 61.6 |
| δ | 65.3 |
| ϵ | 59.0 |
| ζ | 61.5 |
| C12H8 + CH3 | |
| α | 22.8 |
| β | 32.3 |
| γ | 43.8 |
| δ | 29.9 |
Notes. Reference energies are calculated from the separated reactants a α and β positioning of C4H3 yield the same adduct.
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