Geometry optimization of novel Ga-HBED complex isomers: insights into inorganic synthesis

HBED-Ga complexes can form three octahedral geometrical isomers, but predicting their preferred form remains challenging. This study uses xTB geometry optimization and DFT single-point calculations to evaluate the relative stabilities of these isomers. Based on trends observed for previously studied complexes, this methodology serves as a tool for predicting their likelihood of formation.