We made a data set of 79 BDEs for this investigation. Of the total BDEs, 30 BDEs were computed from the calibration set consisting of diverse chemical bonding(Figure ). We elected to compute these diverse BDEs using the same computational approach and level of theory methods used in our atomization calibration studies. For a general homolytic bond dissociation reaction H n A∼BH m → AH n + BH m , BDEs at 0 K,D 0 , are computed as: