Title: On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information
Type Dataset Olejniczak, Małgorzata, Bast, Radovan, Gomes, Andre Severo Pereira (2016): On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information. Zenodo. Dataset. https://zenodo.org/record/179720
Links
- Item record in Zenodo
- Digital object URL
Summary
Supplementary information to the publication "On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework"
The attached 'supplementary_info_fde_mag.zip' unpacks to three directories:
'optimized_structures' directory contains optimized molecular structures in xyz format 'results' directory contains all the results obtained in this work, collected in gnumeric and xlsx spreadsheets with complete results from DIRAC and from ADF csv files (data involving heavy atoms, X, and hydrogen-bonded H atoms, Hb) 'supplementary_tables' latex and pdf files 'visualization' directory contains the data for plotting the NMR shielding density and prepared plots; for the explanation of files in this directory open the 'visualization/visualization.html' document in your browser or read the corresponding jupyter notebook (visualization/visualization.ipynb')More information
- DOI: 10.5281/zenodo.179720
Dates
- Publication date: 2016
- Issued: November 28, 2016
Rights
- https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
- info:eu-repo/semantics/openAccess Open Access
Format
electronic resource
Relateditems
| Description | Item type | Relationship | Uri |
|---|---|---|---|
| IsSupplementTo | arXiv:1610.04280 | ||
| IsPartOf | https://zenodo.org/communities/fde_projects | ||
| IsPartOf | https://zenodo.org/communities/zenodo |