Data underlying the publication: Dominance of dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layer

This dataset contains all data of publication "Dominance of dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layer".<br>The Excel sheets contain emission spectra of the phosphorescent emitter Ir(ppy)2acac and both experimental and theoretical absorption spectra of the positively charged hole transport material m-MTDATA. The <strong>aim </strong>of this research was to solve a discrepancy between Förster radii found by various experimental methods with computational tools. The theoretical spectra were calculated with time-dependent density functional theory (TD-DFT) with either COSMO-type (solution workflow, relative permittivity set to 3) or direct reaction forcefield (DRF) (thin film workflow) embedding as implemented in the ADF software package. The quadrupolar absorption spectra were calculated with TD-DFT with COSMO-type (relative permittivity set to 3) embedding as implemented in the PySCF software package.<br>This dataset contains 101 molecular conformations generated with molecular dynamics simulations with the ADF software used to generate the absorption spectra of the solution workflow.