Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
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https://figshare.com/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
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资源简介：
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. 2020DOI: 10.1039/D0CP04439C
创建时间：
2020-10-01
