The proposed catalyst structure should first be evaluated through an extensive conformational search covering all possible coordination modes and sites, potentially utilizing CREST for this purpose . Subsequently, the catalyst's stability can be assessed using methods like the (meta-)dynamics approach outlined by Grimme et al. . Also, the dominant oxidation state of the metal center needs to be considered. Next, the applicability of the linear energy scaling relation must be validated for the generated molecules by calculating all reaction intermediates. Additionally, it is crucial to locate the transition states throughout the catalytic cycle and compute their associated activation barriers, thereby avoiding reliance on linear correlations between intermediate energies and actual activation barriers. Finally, the entire reaction network of the reaction system should be investigated to identify any competing side reactions, similar to the work of Rasmussen et al. .