Additional file 1 of Spectroscopic details on the molecular structure of pyrimidine‑2‑thiones heterocyclic compounds: computational and antiviral activity against the main protease enzyme of SARS-CoV-2

Doaa S. El Sayed & El-Sayed M. Abdelrehim
Additional file 1: Table S1. The optimum Geometrical parameters (bond lengths and bond angles) of the studied heterocyclic compounds. Table S2. Molecular reactivity parameters using TD-DFT-B3LYP/ 6-31G (d,p) of the studied heterocyclic compounds in solution. Table S3. Values of 1H, 13C NMR chemical shifts (ppm) of the studied by using heterocyclic compounds by using different ab initio functionals, and experimental data. Table S4. Values of the mulliken charges, Fukui function of L1. Table S5. Values...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.