There were four DFAs (PWPB95, mPWB1K, mPW1B95, PW6B95) that showed SCF problems during one or more of the optimizations and frequency calculations, which in all cases involved the 2 [FAlO2] •+ system. Additionally, mPW1B95 showed problems as well for [FAlO2] 0 and [FAl(µ-O)2AlF] 0 . These problems were likely caused by the well known numerical instability of the B95 correlation functional, which was solved by increasing the integration grid to (770,123)