Though DFT results indicate that the activation steps are all reversible, simulations that included reversibility based on the ΔG-qh-tr for the different products as indicated in Table , merely resulted in the reversible formation of SBIZrMe-μ-Me-7,4 (2b) under all conditions, with minor amounts of SBIZrMeμ-Me-6,4 (2c) and its Me3Al adduct 3c (Table , entries 1-2).