Mechanistic study of the hydrazine decomposition on Ir(111) - data

The dataset contains the information regarding absolute energies (including exchange–correlation energy, and reaction energy) of all the structures as obtained from the VASP software package according to the set parameters described in the computational model section in the published paper. The data set contains also values derived from these absolute energies which led to the publication conclusions.

Research results based upon these data are published at http://doi.org/10.1039/c9cp06525c