Geometries for Minnesota Database 2019

Minnesota Database 2019 comprises of a diverse set of chemical data that can be used for benchmarking electronic structure calculations and/or optimizing density functionals or wave function methods. The reference values of the data have been published [P. Verma et al., J. Phys. Chem. A 123, 2966-2990 (2019); doi.org/10.1021/acs.jpca.8b11499], and the present compendium provides the molecular geometries, basis set information, and settings that we have used for calculations to compare to the reference data. There are 56 subdatabases in Database 2019, and the data include a variety of atomic and molecular properties, including atomization energies, reaction energies, bond dissociation energies, isomerization energies, noncovalent complexation energies, proton affinities, electron affinities, ionization potentials, barrier heights, thermochemistry of hydrocarbons, absolute atomic energies, vertical and adiabatic electronic excitation energies, and geometries of molecules; both main-group and transition-metal-containing systems are present.

明尼苏达2019数据库（Minnesota Database 2019）包含多样化的化学数据集，可用于电子结构计算的基准测试，以及（或）密度泛函或波函方法的优化。该数据集的参考值已发表于[P. Verma等，《物理化学A》（Journal of Physical Chemistry A）123卷，2966-2990页（2019年）；doi.org/10.1021/acs.jpca.8b11499]，本数据库提供了我们用于与参考数据比对的计算所需的分子几何构型、基组信息及计算参数设置。2019版数据库共包含56个子数据库，涵盖各类原子与分子性质数据，具体包括原子化能、反应能、键解离能、异构化能、非共价络合能、质子亲和能、电子亲和能、电离势、势垒高度、烃类热化学性质、绝对原子能量、垂直与绝热电子激发能以及分子几何构型；数据集同时覆盖主族元素及含过渡金属的体系。