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

Table 4. NH₃ Formation Pathways (via NH₂ Radical) Predicted by AutoMeKin in Comparison with the Previous DFT Study.

Liu et al.⁸³	this work^a
Path-2^b	NH₂-I
Path-4^b
^c	NH₂-II (x2)

Pathways are named FRAG(-a-)-X, where FRAG is the chemical formula of the obtained fragment, X is a Roman numeral, and -a- refers to indole-a. Labels of products (PR) and minima (MIN) correspond to the RXNet obtained at Level3 from indole/indole-a.

Previous IRC characterizations on the path do not match current calculations (see text for more details).

Not found in the previous DFT study.

Table 4. NH3 Formation Pathways (via NH2 Radical) Predicted by AutoMeKin in Comparison with the Previous DFT Study.

Table 4. NH₃ Formation Pathways (via NH₂ Radical) Predicted by AutoMeKin in Comparison with the Previous DFT Study.