Dataset of structural and energetic descriptors for optimized geometries of the pyrene dimer in the S1 state and Jupyter Notebbok used for the unsupervised clustering, analysis and visualization

Geometrical and energy data extracted from a set of 188 optimized geometries for the pyrene dimer in the first excited singlet state at the TD-CAMB3LYP + D3BJ / 6-31G* / C-CPCM(Cyclohexane) level. Coordinates (in xyz format) of the 188 optimized geometries considered. Jupyter notebook used to perform unsupervised clustering and analysis of the available structures.