Data underlying the publication: Ab initio triplet-triplet annihilation rates for phosphorescent OLED emitters

The dataset supports the computational materials science study "Ab initio triplet-triplet annihilation rates for phosphorescent OLED emitters" aimed at quantifying triplet–triplet annihilation (TTA) in phosphorescent OLED emitters, with the research objective of understanding trends and emitter-specific factors that govern TTA rates and thereby OLED efficiency and lifetime. The research is theoretical and computational, using ab initio quantum‑chemical methods, the results of which were compared to experimental measurements. Data were generated through density functional theory (DFT) and time‑dependent DFT calculations including spin–orbit coupling, solvation, and vibrational effects, to compute molecular geometries, excited-state energies, emission spectra, triplet absorption spectra, and Förster-type energy transfer parameters for 16 phosphorescent emitters and their stereoisomers. This dataset contains all spectra calculated used for the publication "Ab initio triplet-triplet annihilation rates for phosphorescent OLED emitters" from first‑principles calculations as described above at room temperature.