cff-version: 1.2.0 abstract: "Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication
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
" authors: - family-names: Kolganov given-names: Alexander orcid: "https://orcid.org/0000-0002-0262-8892" - family-names: Gabrienko given-names: Anton orcid: "https://orcid.org/0000-0002-2811-3635" - family-names: Stepanov given-names: Alexander G. - family-names: Pidko given-names: Evgeny orcid: "https://orcid.org/0000-0001-9242-9901" title: "Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis" keywords: version: 1 identifiers: - type: doi value: 10.4121/13026671.v1 license: CC BY 4.0 date-released: 2020-10-01