Molecular geometries of NAI-based emitters and model compounds

This data set includes the calculated equilibrium geometries of three compounds with potential application as OLED emitters which have been designed by the research group of Marcin Lindner.All geometries are given in terms of Cartesian coordinates in units of ångström (Å), in the standard .xyz file format. The level of electronic structure theory at which the given structure was optimized is given in the relevant file.