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A vast number of materials properties and phenomena are regulated by diffusion. However, diffusion coefficients from experiments and calculations are far from complete. Here, we report a compilation of vacancy formation energies (H Va F), vacancy migration energies (H Va M), vacancy activation energies (H Va Q), vacancy concentrations (C Va), and vacancy-mediated self-diffusion coefficients (D Va) as a function of temperature for 82 pure elements in bcc, fcc, and hcp structures by means of a comprehensive first-principles study. We assess the accuracy of four exchange-correlation (X–C) functionals for first-principles calculations, including the local density approximation (LDA), two generalized gradient approximations (PW91 and PBE), and PBEsol–the focus of the present work. To gain temperature-dependent diffusion properties, transition state structure searches are performed by the climbing image nudged …