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Energy (E), energy with zero-point energy correction (E + ZPE), and Gibbs free energy (G), at 298 K, of extrema shown in Fig. 2, given relative to nPr_H
| Extreme | Energy, kcal·mol−1 |
|||
|---|---|---|---|---|
| Exp | ΔE | Δ(E + ZPE) | ΔG | |
| nPr_H | 0.0 | 0.0 | 0.0 | 0.0 |
| OA1 | 21.6 | 23.9 | 22.2 | 20.7 |
| σCH1 | n/a | 17.5 | 17.8 | 15.2 |
| TS12 | 22.0 | 25.9 | 25.6 | 23.0 |
| σCH2 | n/a | 19.1 | 19.3 | 16.7 |
| OA2 | n/a | 28.0 | 26.1 | 25.2 |
| iPr_H | n/a | 4.1 | 3.9 | 4.4 |
| [Rh] + C3H8 | 22.5 | 26.5 | 25.9 | 12.8 |
The available experimental values are given for comparison (7).
