Supporting computational dataset: DFT-optimized structures and NBO results for platinum and palladium complexes

This dataset provides the complete set of computational data associated with the study “Flipping Motion of the Alkylene Bridge in cis-[N,N’-pentamethylenebis(iminomethylazolato)]M(II) Complexes (M = Pt, Pd) with Hydrogen-Bond-like M···H–C Interactions”. The files include: ORCA input and output files for DFT geometry optimizations NBO analyses for the optimized structures These data support the findings reported in the manuscript and are provided for transparency and reproducibility.