In this study, 55 di erent substituents were selected (Figure ), and their combination resulted in 1540 possible tetrazine structures. Out of these, 1288 reaction barriers (approximately 84%) were successfully calculated without any need for manual intervention, demonstrating the high e iciency of our simple screening system. These reaction barriers are included in the supporting information file. Among the remaining 252 reactions, the majority failed due to unsuccessful DFT optimization of transition state structures. These failures were primarily attributed to inadequate initial guess structures generated during the conformer search, highlighting an area for potential improvement in the computational methodology. For now, these reactions require manual review and are not included in the current dataset.