Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication <div>A. A. Kolganov, A. A. Gabrienko, I. Yu. Chernyshov, A. G. Stepanov, E. A. Pidko "The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis" Phys. Chem. Chem. Phys. 2020 DOI: 10.1039/D0CP04439C
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Kolganov, A. A. (Creator), Gabrienko, A. A. (Creator), Chernyshov, I. Y. (Creator), Stepanov, A. (Creator), Pidko, E. (Creator) (1 Oct 2020). Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis. TU Delft - 4TU.ResearchData. 10.4121/13026671