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. 2022 Feb 4;2(3):225–236. doi: 10.1021/acsphyschemau.1c00051

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
a

The results are obtained after averaging the product abundances of 10 independent KMC runs using 104 molecules.