Assessment of chemical core potentials for the computation on enthalpies of formation of transition-metal complexes

Abstract

We found that pseudopotentials, used with a recent novel hybrid meta-GGA density functional proposed by Zhao and Truhlar (M06) and density functionals applying long-range correction term (LC-BLYP, LC-BOP), exhibit very good accuracy in predicting thermochemical properties for a wide range of transition-metal complexes. The performance for thermochemistry of transition-metal complexes strongly depends on the valence-only chemical core potential basis sets used in the density functional theory (DFT) calculations. Recent chemical core potentials can be used for the theoretical thermochemistry of transition-metal complexes with an accuracy of about 20kcalmol−1.