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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal
John J Determan1, Katelyn Poole1,2, Giovanni Scalmani3
1Department of Chemistry, Texas Christian University , Fort Worth, Texas 76129, United States.
Abstract:
The utility of several nonhybrid density functional approximations (DFAs) is considered for the prediction of gas phase enthalpies of formation for a large set of 3d transition metal-containing molecules. Nonhybrid DFAs can model thermochemical values for 3d transition metal-containing molecules with accuracy comparable to that of hybrid functionals. The GAM-generalized gradient approximation (GGA); the TPSS, M06-L, and MN15-L meta-GGAs; and the Rung 3.5 PBE+ΠLDA(s) DFAs all give root-mean-square deviations below that of the widely used B3LYP hybrid. Modern nonhybrid DFAs continue to show utility for transition metal thermochemistry.
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