Data - DFT Charge Delocalization Error Determines Computed Activation Barriers in Enzymatic Kemp Elimination

Optimized reactant and transition state geometries for the Kemp elimination reaction of 5-nitrobenzisoxazole catalyzed by the HG3.17 enzyme. prefix I: calculations including a water molecule acting as an oxyanion hole in the QM region (reactants, transition state, and deprotonated intermediate obtained at the M06-HF/6-31+G(d) level of theory) prefix II: calculations including a water molecule acting as an oxyanion hole in the MM region prefix III: calculations without a water molecule acting as an oxyanion hole Geometries optimized using the following DFT functionals: SVWNPBEBLYPM06-LTPSSTPSShB3LYPPBE0M06M06-2XM06-HFCAM-B3LYPωB97X-D And the two following basis sets: 6-31+G(d) (abbreviated as DZ) 6-311+G(d,p) (abbreviated as TZ)