Determan John J, Poole Katelyn, Scalmani Giovanni, Frisch Michael J, Janesko Benjamin G, Wilson Angela K
Department of Chemistry, Texas Christian University , Fort Worth, Texas 76129, United States.
Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas , Denton, Texas 76203-5017, United States.
J Chem Theory Comput. 2017 Oct 10;13(10):4907-4913. doi: 10.1021/acs.jctc.7b00809. Epub 2017 Sep 20.
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.
对于一大组含3d过渡金属的分子，考虑了几种非杂化密度泛函近似（DFA）用于预测其气相生成焓的效用。非杂化DFA能够以与杂化泛函相当的精度对含3d过渡金属的分子的热化学值进行建模。GAM-广义梯度近似（GGA）；TPSS、M06-L和MN15-L元GGA；以及第3.5级PBE+ΠLDA(s) DFA的均方根偏差均低于广泛使用的B3LYP杂化泛函。现代非杂化DFA在过渡金属热化学方面继续展现出效用。
