Complete dataset for "Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA"

Complete dataset (archive) of computational results for the publication "Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA" by Alexander. A. Kolganov, Anton. A. Gabrienko, Ivan. Yu. Chernyshov, Alexander G. Stepanov and Evgeny A. Pidko in PCCP (Physical Chemistry Chemical Physics) Dataset contains:- data for all figures in main text and supporting information - optimized geometries (in CONTCAR format) for all structures considered in the paper