Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.
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DOI: 10.1021/acs.jctc.7b00809
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… read more here.
Keywords: density functional; transition; transition metal; nonhybrid density ... See more keywords