%0 Generic %A Kolganov, Alexander %A Gabrienko, Anton %A Stepanov, Alexander G. %A Pidko, Evgeny %D 2020 %T Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis %U https://data.4tu.nl/articles/dataset/Complete_dataset_for_the_publication_The_accuracy_challenge_of_DFT-based_molecular_assignment_of_13C_MAS_NMR_characterization_of_surface_intermediates_in_zeolite_catalysis/13026671/1 %R 10.4121/13026671.v1 %K DFT calculations %K zeolites %K microporous materials %K copper %K methane activation chemistry %K zeolite acid catalysis %K nmr prediction algorithms %K NMR chemical shift perturbation %K Computational Chemistry %K Computational chemistry prediction %X Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication