The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation.

Managing and processing hundreds or thousands of files to perform an in silico structural assignment can be tedious work. Recent years have witnessed a booming need for automation to facilitate the task. In this work, we explore the repercussions of the energy mismatch made by a popular script to streamline the process. The results led us to question the risks of automation and the sensitivity toward energy miscalculations.