Supplementary Data for: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation

<p>Additional&nbsp; Data for the research paper titled: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation.</p> <p>Anisotropy Benchmark for Carbon NS372:</p> <ul> <li>Chemical Shielding Tensor for the molecules in the NS372 test set for carbon (XLSX)</li> <li>Coordinate files for the molcules of the NS372 test set that contained carbon (in NS372-Carbon-COORD-Files.zip)</li> </ul> <p>DFT Benchmark for RCSA for Natural Products:</p> <ul> <li>Chemical Shielding Tensor used for the RCSA analysis of 6 Natural Products (CSV)</li> <li>Turbomole Input and Ouput files for the DFT calculation of the natural products (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>ConArch+ Input and Ouput files for the RCSA analysis using&nbsp;&nbsp;(in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>Coordinate files used for the RCSA analysis&nbsp; (in RAW_DATA_for_RCSA_Analysis.zip)</li> </ul> <p>&nbsp;</p>