“…In this regard, the vibrational frequency calculations were performed for the entire dataset and displayed no imaginary frequency, indicating that all of the geometries were minimum-geometry structures. Both minimum structures and frequency calculations were used to find electronic and molecular descriptors such as dipolar momentum (µ), HOMO (High Occupied Molecular Orbital) and LUMO (Low Unoccupied Molecular Orbital) energies, polarizability (α), enthalpy (H), entropy (S), free energy (G), ionization potential (PI), electronic affinity energy (EAE), hardness (η), softness (s), electrophilic index (ω), lipophilia (ClogP), polar surface area (PSA), topological index (TI), Balaban index (BI), hydrogen bond acceptor (HA), hydrogen bond donator (HD), AC [1]_K_F_AB_nCi_2_M1_NS0_C_LGL [8][9]_a_MID (AC1RABABMID), and TS [1]_K_F_AB_nCi_2_M1_SS0_T_LGL [2][3]_a_MID (TS1KFABMID). Except for AC1RABABMID and TS1KFABMID, these topological indexes were computed using Chemaxon [50], while AC1RABABMID and TS1KFABMID were calculated using QuBiLs-MIDAS as reported previously [51].…”