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Table 3
Reaction energies (ΔUr in kJ mol−1) and activation energies (ΔUa in kJ mol−1) for the addition and abstraction reactions starting from C2H2 at the MN15-D3BJ/def2-TZVP level.
| Reaction | ID | ΔUr (kJ mol−1) | ΔUa (kJ mol−1) |
|---|---|---|---|
| C2H4 + H → C2H5 | AD2.1 | −147.2 [−147.2] | 13.5 [11.6] |
| C2H4 + H → C2H3 + H2 | AB2.1 | 23.8 [23.9] | 63.0 [62.4] |
| C2H4 + OH → C2H4OH | AD2.2 | −115.0 [−104.8] | 5.9 [11.2] |
| C2H4 + OH → C2H3 + H2O | AB2.2 | −21.6 [−32.3] | 26.4 [22.5] |
| C2H4 + NH2 → C2H4NH2 | AD2.3 | −84.4 [−75.8] | 19.3 [20.8] |
| C2H4 + NH2 → C2H3 + NH3 | AB2.3 | 14.1 [16.8] | 59.6 [60.4] |
| C2H4 + CH3 → C2H4CH3 | AD2.4 | −96.5 [−93.7] | 34.1 [35.1] |
| C2H4 + CH3 → C2H3 + CH4 | AB2.4 | 23.3 [24.6] | 74.9 [72.4] |
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