Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

  • A.A. Kolganov (Creator)
  • Anton A. Gabrienko (Creator)
  • Ivan Yu Chernyshov (Creator)
  • A Stepanov (Creator)
  • E.A. Pidko (Creator)

Dataset

Description

Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication <div>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
Date made available1 Oct 2020
PublisherTU Delft - 4TU.ResearchData

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