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Distances and angles for transition states
| Systems | From stationary points (points A and G in Fig. 1) | From bottom of reaction barrier (points B and F in Fig. 1) | ||||
|---|---|---|---|---|---|---|
| Label | A | B | Distance A-B (Å) | Angle a-b (°) | Distance A-B (Å) | Angle a-b (°) |
| a | Step 1 | TS 1-2 | 127.39 | 9.06 | ||
| Step 1 | Step 2 | 249.79 | 129.99 | 8.80 | 59.22 | |
| b | TS 1-2 | Step 2 | 148.06 | 8.75 | ||
| a | Step 2 | TS 2-3 | 115.13 | 8.32 | ||
| Step 2 | Step 3 | 224.21 | 100.42 | 7.17 | 54.17 | |
| b | TS 2-3 | Step 3 | 172.70 | 7.30 | ||
