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ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
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Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei - supplementary data

Research datakeyboard_double_arrow_right Dataset 31 May 2021Publisher:Zenodo
Authors: Olejniczak, Małgorzata; Antusek, Andrej; Jaszunski, Michal;

doi: 10.5281/zenodo.4883729 , 10.5281/zenodo.4883728

Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei - supplementary data

Abstract

Funding information: The European Regional Development Fund, projects No. ITMS2014+:313011W085, The National Science Centre (Poland) grant 2016/21/B/ST4/03904, the National Science Centre (Poland) grant 2016/23/D/ST4/03217. This research was supported in part by PLGrid Infrastructure.

Supplementary data. In the directory calculations, we include two subdirectories: vac - which includes the data for the systems in vacuo, complexes - which includes the data for the complexes. The names of nested subdirectories is self-explanatory.

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