Figure 1. PES of the hydrogen exchange reaction obtained from a set of ab initio calculations; the asterisk indicates the TS and unit of bond length is in Å

From

Exploring Potential Energy Surface with Mathematica: An Algorithmic Demonstration of Minimum Energy Path, Stationary Points and Transition State

Krishnamohan G. P., Omar H., Sreeja T. D., Roy K. B.

World Journal of Chemical Education. 2022, 10(4), 124-130 doi:10.12691/wjce-10-4-1