Supplementary data as part of the article "Breaking the 1250 nm Barrier: A Computational Approach to Organic Upconversion via Triplet-Triplet Annihilation"

Cartesian coordinates in the *.XYZ format and computed electronic spectra for all the structures optimized at the B3LYP-D3BJ/def2-TZVP as part of the article "Breaking the 1250 nm Barrier: A Computational Approach to Organic Upconversion via Triplet-Triplet Annihilation", ACS Appl. Energy Mater. (2026) (DOI: https://doi.org/10.1021/acsaem.5c04014)