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