TY - DATA T1 - Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis PY - 2020/10/01 AU - Alexander Kolganov AU - Anton Gabrienko AU - Alexander G. Stepanov AU - Evgeny Pidko UR - 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 DO - 10.4121/13026671.v1 KW - DFT calculations KW - zeolites KW - microporous materials KW - copper KW - methane activation chemistry KW - zeolite acid catalysis KW - nmr prediction algorithms KW - NMR chemical shift perturbation KW - Computational Chemistry KW - Computational chemistry prediction N2 - Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication