Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations

Intermolecular charge-transfer (ICT) excitation energies and density-based descriptors (DCT) computed over a variety of small molecular dimer complexes, computed with DFT-based excited-state electronic-structure methods (TD-DFT and OO-DFT with multiple exchange-correlation functionals and basis sets), as well as original reference data computed with equation-of-motion Coupled-Cluster theory (RDA dataset) and from other publications (large dataset).The data used to produce Figures 3, 4, and 5, as well as Tables 1, 2, and 3 in our publication available athttps://doi.org/10.1039/D4CP01866DVersion 2 incorporates a correction (see erratum to the article) to the reference excitation energies in the RDA dataset. Due to an error in our ouput parsing routine, the effect of the triples correction was omitted from these results, resulting in a rather constant red shift of the corresponding reference excitation energies. Incorporating the triples correction correspondingly leads to a blue shift of the excitation energies compared to the published data which is now integrated in the revised dataset.