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Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
dataset
posted on 2020-10-01, 12:28 authored by Alexander Kolganov, Anton Gabrienko, Ivan Chernyshov, Alexander G. Stepanov, Evgeny PidkoEvgeny PidkoComplete 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