Fig. illustrates that ωB97X-V incurs higher computational demands than ωB97X-D, attributed to its requirement for a sixdimensional numerical integral and a nonlocal correlation kernel. Conversely, B97-D offers a substantial reduction in computational time, approximately half that of ωB97X-D, prompting us to adopt a hybrid computational strategy. This approach entails using B97-D for geometry optimizations and ωB97X-D for subsequent single-point energy evaluations. The effectiveness of this strategy is evidenced in Table , where the activation energies (Ea,2) calculated through this hybrid approach align closely with those determined using exclusively ωB97X-D. Despite minor discrepancies, these results suggest that geometries optimized with B97-D are nearly equivalent to those obtained with ωB97X-D. Hence, we recommend employing B97-D for potential energy surface walking procedures to optimize computational resources in the study of complex reaction mechanisms within MOFs. Fig. CPU time required to compute the first derivatives of the energy of the transition state in each glucose conversion reaction. The Def2-SVP basis set was used for these computations. All timings were performed using Q-Chem 5.3 on 32 cores of an AMD EPYC 7513 processor machine with 256 GB of RAM allocated.