Electronic structure calculations: We employed a developer version of the GPUaccelerated TeraChem v1.9 code to carry out DFT calculations. All calculations were carried out using the B3LYP functional with the semi-empirical D3 59 dispersion correction and using Becke-Johnson damping. The LACVP* basis set was used, employing the LANL2DZ effective core potential for Cu and 6-31G* for other atoms. All calculations were carried out as closed-shell singlets in a restricted formalism. All initial geometries of ligands bound to metal were obtained from the CSD, and chloride atom was added manually, followed by universal force field 64 optimization. All structures were initially optimized to the tridentate-bound conformation with the translation rotation internal coordinate (TRIC) optimizer , using the BFGS algorithm with default convergence thresholds of maximum energy gradient of 4.5 × 10 -4 hartree/bohr and energy difference between steps of 10 -6 hartree. To systematically calculate partial dissociation energies, we carried out a series of constrained scans, where each of the three metal-ligand bonds was extended by 2 Å from the ground state geometry, in 10 incremental steps, using the TRIC optimizer, while all other internal coordinates were allowed to relax. The final structure from the scan was used to carry out another optimization using the TRIC optimizer and same convergence threshold as described above, which converged to a lower denticity conformation minimum. Out of the three resulting conformers, the lowest-energy conformation was chosen to calculate the partial dissociation energy.