Presented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD c
This dataset contains the ground-state equilibrium geometries of a series of OLED emitters synthesized by Dr Marcin Lindner and co-workers. The conformational preference of the compounds under study
