Computational dataset: Delayed luminescence of a Fe(III) complex via underexplored singlet-doublet energy transfer

The data set contains via global optimisation algorithm (GOAT) on the GFN0-xTB level of theory optimised geometries for Fephtmeimb2 with one and two DPA molecules (both in doublet multiplicity) as well as the DPA dimer (singlet multiplicity) structures and the global ensemble trajectory in xyz format. Additonally, the DFT (def2SVP/TPSSh, SMD(DMSO), D3BJ) optimised D0 and S0 geometries in xyz format of Fephtmeimb2, Fephtmeimb2 with one and two DPA molecules (all in doublet multiplicity) as well as the DPA monomer and dimer (both in singlet multiplicity). Moreover, charge-density-differences (CDDs) cube files are provided for all structures. For all open-Shell Systems (Fephtmeimb2, Fephtmeimb2 one and two DPAs) the spindensities are given.