Open Access
Table 1
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) |
|---|---|---|---|
| C2H2 + H → C2H3 | AD1.1 | −146.6 [−146.6] | 20.2 [17.8] |
| C2H2 + H → C2H + H2 | AB1.1 | 122.8 [119.3] | 130.6 [129.8] |
| C2H2 + OH → C2H2OH | AD1.2 | −132.4 [−115.7] | 10.1 [15.8] |
| C2H2 + OH → C2H + H2O | AB1.2 | 78.0 [69.0] | 81.4 [82.1] |
| C2H2 + NH2 → C2H2NH2 | AD1.3 | −107.4 [−89.8] | 29.3 [31.7] |
| C2H2 + NH2 → C2H + NH3 | AB1.3 | 114.5 [113.1] | 94.4 [97.0] |
| C2H2 + CH3 → C2H2CH3 | AD1.4 | −104.3 [−99.6] | 40.7 [42.1] |
| C2H2 + CH3 → C2H + CH4 | AB1.4 | 122.1 [122.3] | 122.9 [122.5] |
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