This dataset contains the optimized structures of the nitroxides, as XYZ files. Each structure is the most stable among all tested possibilities.
They are organized as {solvent}/{complexation_state}/mol_{n}/mol_{n}_{state}.xyz, where:
{solvent}: the implicit solvent used in optimization (water,acetonitrile),{complexation_state}: the complexation state of the nitroxide (singles,pairs,ACs),{n}: the index of the nitroxide, as defined in Fig. 7,{state}: redox state of the nitroxide (ox,rad,red).
The title of the XYZ file is the final SCF energy, as computed at the wB97X-D/6-311+G* level in Gaussian 16 (C01).