Published May 31, 2021 | Version v1
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Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei - supplementary data

Authors/Creators

  • 1. Centre of New Technologies, University of Warsaw
  • 2. ATRI, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava
  • 3. Institute of Organic Chemistry, Polish Academy of Sciences

Description

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.
 

Notes

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.

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