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Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π‑Linker of Carbazole-Based Systems
The dataset provides geometries and example input files for reproducing the DFT calculations reported in the paper. relax_geometries_bp86.zip contains XYZ files with the optimized geometries of 33 donor–bridge–acceptor dyes. The geometries were calculated
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