Geometry optimization and frequency analysis of the investigated molecules were performed using the B3LYP hybrid functional. The well-balanced double-zeta def2-SVP basis set was utilized. For frequency calculations, the harmonic approximation was employed, supplemented with the Quasi-RRHO approximation to account for the divergent behavior of the partition function for low-frequency modes. The D2, D3(0), D3(BJ), and D4 dispersion correction models were applied and explicitly noted throughout the text where used. Restricted one-dimensional and two-dimensional scans for the H2-NiKur-(2) structure were performed with various functionals, including B3LYP, PBE, revPBE, M06-2X, and BLYP. These electronic structure calculations were carried out using the ORCA 5.0.4 code. The D3(0) and D3(BJ) corrections were implemented through a custom standalone Python script to provide greater flexibility in method optimization.