Table 2. Product Yields (in %) for the HCN(HNC) Elimination Channels of Figure 5a.
| energy (kcal/mol) | HCN-I | HNC-I | HCN-II | HNC-II |
|---|---|---|---|---|
| 150 | 96.17 | 0.00 | 3.83 | 0.00 |
| 180 | 67.24 | 0.01 | 32.71 | 0.00 |
| 200 | 43.88 | 0.07 | 56.05 | 0.00 |
| 235 | 21.26 | 0.26 | 78.47 | 0.01 |
The results are obtained after averaging the product abundances of 10 independent KMC runs using 104 molecules.