Data for: Data-Driven Discovery of Synthetically Compatible Organic Semiconductors for Multifunctional Applications

This dataset contains the complete computational results for the manuscript "Data-Driven Discovery of Synthetically Compatible Organic Semiconductors for Multifunctional Applications: A Computational Workflow". The dataset includes:- PCE calculations for 17,458 organic molecules from PubChemQC database- Top 7 candidate molecules with detailed optoelectronic and physicochemical properties- Molecular structure analysis results- PCE_SAScore sensitivity analysis results- Analysis scripts and Jupyter notebooks for full reproducibility All data is provided in CSV format for easy reuse. Code is provided under MIT License.