用于预测3d过渡金属热化学的非杂化密度泛函近似的比较研究
Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.
作者信息
Determan John J, Poole Katelyn, Scalmani Giovanni, Frisch Michael J, Janesko Benjamin G, Wilson Angela K
机构信息
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.
出版信息
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。
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