Coumarin UV–visible solvent-response dataset and reproducible analysis

This dataset provides experimental UV–visible and ATR–FTIR spectra, quantum-chemical calculation records, and reproducible analysis workflows for eight 7-hydroxy-3-arylcoumarin derivatives. The experimental collection comprises 32 UV–visible absorption spectra measured in dichloromethane (DCM), tetrahydrofuran (THF), N,N-dimethylformamide (DMF), and dimethyl sulfoxide (DMSO), together with eight ATR–FTIR spectra. The computational dataset includes 32 primary ORCA TD-DFT calculations covering all eight compounds in four solvents, eight geometry optimization and frequency calculations, and 27 auxiliary ORCA output records supporting selected functional, solvation, and electronic-structure assessments. The archive provides experimental and calculated absorption positions, numerical calibration and solvent-response analyses, source calculation files, quality-control records, and portable Python workflows. The analysis scripts reconstruct all 32 archived primary absorption maxima within the documented numerical tolerance and reproduce 14 scientific illustrations. Original computational records were independently checked for file integrity, calculation settings, molecular geometry consistency, and agreement with reported excitation energies. Historical methodological assumptions and the limits of experimental and computational reproducibility are documented within the archive. Experimental data and documentation are available under CC BY 4.0; Python source code is available under the MIT License. The dataset is intended to support transparent, reusable assessment of electronic absorption predictions and solvent-dependent spectral responses in coumarin derivatives.