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

Additional  Data for the research paper titled: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation.

Anisotropy Benchmark for Carbon NS372:

Chemical Shielding Tensor for the molecules in the NS372 test set for carbon (XLSX)

Coordinate files for the molcules of the NS372 test set that contained carbon (in NS372-Carbon-COORD-Files.zip)

DFT Benchmark for RCSA for Natural Products:

Chemical Shielding Tensor used for the RCSA analysis of 6 Natural Products (CSV)

Turbomole Input and Ouput files for the DFT calculation of the natural products (in RAW_DATA_for_RCSA_Analysis.zip)

ConArch+ Input and Ouput files for the RCSA analysis using  (in RAW_DATA_for_RCSA_Analysis.zip)

Coordinate files used for the RCSA analysis  (in RAW_DATA_for_RCSA_Analysis.zip)