The structure was verified, and an energy minimization was performed with the Swiss-Pdb Viewer software packages (version 4.1.0) [44], since the crystal structure contains a variety of issues related to improper bond order, side chains geometry, and missing hydrogen atoms.
DOI:10.33945/SAMI/AJCA.2020.4.14 [57] Balachandran, V.; Santhi, G.; Karpagam, V.; Lakshmi, A. Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO and HOMO–LUMO analyses, computation of thermodynamic functions for various temperatures of 2, 6-dichloro-3-nitrobenzoic acid.