The dataset provides electronic supporting information in the format of XYZ molecular files, formatted Gaussian checkpoint files, and cube files for atomic spin density distributions for selected complexes obtained while investigating the catalytic mechanism of ammonia oxidation to dinitrogen using a N-heterocyclic carbene containing nickelocene complex. The level of theory used for all calculations is omega-B97xD with def2TZVP basis set. All calculations were performed using the Gaussian16 suite of programmes. Model Set 1 contains the metal free compounds and were used to calculate the overall thermodynamics of the ammonia oxidation reaction. Model Set 2 corresponds to the most truncated, in vacuo optimized structures. Model Set 3 comprises from non-truncated, realistic structures embedded in polarizable continuum model of benzene.

Stephens D.N., Szilagyi R.K., Roehling P.N., Arulsamy N., Mock* M.T.: Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex Angewandte Chemie, International Edition, 2022, 62(1), e202213462 DOI: 10.1002/anie.202213462