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• W3015958540 abstract "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." @default.
• W3015958540 created "2020-04-17" @default.
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• W3015958540 date "2020-04-14" @default.
• W3015958540 modified "2023-10-15" @default.
• W3015958540 title "The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation" @default.
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• W3015958540 doi "https://doi.org/10.1021/acs.orglett.0c01001" @default.
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