Since a systematic exploration of catalyst scope is very time-and resource-intensive, this work aims to build upon the results of Wang et al. to propose novel homogeneous pincer complexes (that are thermally stable even at higher temperatures) for the complete dehydrogenation of H12-NEC. Using computational studies, the process of characterization and discovery of novel catalysts for LOHCs can be accelerated at a significantly faster pace and a substantially lower cost. These calculations can then help in guiding the experimentalists towards only the most promising set of candidates.