Browsing by Subject "molecular structures"

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    Geometries for Minnesota Database 2019
    (2019-11-20) Verma, Pragya; Truhlar, Donald G.; truhlar@umn.edu; Truhlar, Donald G.; University of Minnesota Truhlar Research Group
    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.