Supporting dataset: Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory

Datasets related to the paper "A self-driving lab for discovering tunable and soluble organic lasers". 1. natural_transition_orbital.zip Natural transition orbital visualization (natural_transition_orbital/*/*.png) and fragment-based NTO density analysis (natural_transition_orbital/nto_orbital_density_summary.xlsx) 2. optimized_xyz_s0.zip 252 oligomer geometry optimized at ground state and their trajectory (optimized_xyz_s0/*.xyz, optimized_xyz_s0/*_trj.xyz) 3. HPLC_metadata.zip Raw HPLC metadata 4. DFT_output_example.zip DFT calculation output example of "SP001"