Spin crossover (SCO) complexes exhibit a change in spin state from low-spin (LS) to high-spin (HS) or vice versa, as a function of external stimuli 4 like temperature , pressure , or light . These complexes find a variety of applications in molecular spintronics , memory devices , sensors , optical devices , and displays . Fe(II) SCO complexes with nitrogencoordinating ligands are studied extensively since they exhibit greatest structural differences between HS and LS states, allowing for clear distinction between the two spin states and leading to better switching properties in molecular memory devices. A multitude of experimental techniques such as magnetic susceptibility measurements, Mössbauer spectroscopy, variable-temperature IR and NMR, UV/Vis, Raman, and X-ray crystallography, are employed to characterize SCO behavior. While experimental techniques characterize SCO behavior through structural changes and measurement of transition temperature (T1/2), it remains challenging to tailor SCO T1/2 for use in molecular devices . Computational investigations of SCO behavior aim to bridge the gaps in experimental studies of SCO complexes.