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Reaction Energy Barrier

Scalar Chemical

The Reaction Energy Barrier (also known as Activation Barrier) marks the highest energy state encountered during the course of the progress of a chemical reaction 1, as visualized through its corresponding Reaction Energy Profile. It is a Scalar and Auxiliary property of the chemical reaction under consideration. It therefore effectively measures the energetic requirement that the reactants need to overcome in order to undergo a complete transformation into the products of the chemical reaction.


Its value can be estimated with any Nudged Elastic Band (NEB) Workflow, and it is returned under the Results Tab interface with the following appearance (in eV).

Reaction energy barrier (eV)



The JSON schema and an example representation for this property can be found here.