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In this work, we have performed a computational study on the [3+2] cycloaddition (32CA) reaction between nitrile imine and pyrrolopyrazine within molecular electron density theory (MEDT) using B3LYP and M06‐2X DFT functionnals together with 6‐31G(d,p) basis set. This study shows that the popular B3LYP is the appropriate functional for performing this study. The analysis of energy profiles indicates...