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 <sup>13</sup>C
MAS NMR characterization of surface intermediates in zeolite
catalysis" Phys. Chem. Chem. Phys. 2020DOI: 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