How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
作者： Narbe Mardirossian , Martin Head-Gordon
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摘要: The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 sets) involving molecules composed main-group elements. includes noncovalent interactions, isomerization energies, thermochemistry, barrier heights, as well equilibrium bond lengths binding energies dimers. Additionally, sensitivity to choice basis set integration grid is explored for both interactions thermochemistry. Overall, main strength hybrid that best ones provide very good performance thermochemistry (e.g., M06-2X), heights M08-HX, M08-SO, MN15), systems heavily characterized by self-interaction error M06-2X, while weakness none them state-of-the-art full spectrum ...
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