The compatibility with ωB97X-V is particularly noteworthy, given its relevance for studying adsorption and reactions in MOFs incorporating period 6 elements (e.g., Hf, Pb, and Bi ), which are beyond the empirical dispersion correction of ωB97X-D. However, it is important to note the higher computational demand of ωB97X-V compared to ωB97X-D, a factor that will be discussed in the next subsection. From a computational efficiency standpoint, B97-D emerges as a more cost-effective option than both ωB97X-D and ωB97X-V, though it is typically not recommended for activation energy calculations due to its lack of long-range exchange interactions. Despite this, the relatively low computational cost of B97-D makes it a viable choice for initial explorations of reaction energy surfaces. For enhanced accuracy, subsequent single-point energy calculations could be carried out using ωB97X-D. This strategy offers a pragmatic balance between computational efficiency and accuracy.