The BEBOP method required a geometry optimization calculation from a different QC method. We will use UB3LYP/6-311G(2d,d,p) as the recommended method to optimize our calibration data sets since the parameters had been generated at that method's geometry. We then run ROHF/6-311+G(3d2f,2df,2p) and the Mulliken minimum population analysis, so the minimal population Mulliken Bond orders and the 2s orbital populations are calculated.