Computational Insights into Phthalimide-Core Non-Fullerene Acceptors for Next-Generation Organic Solar Cells

This dataset contains results from various computational calculations including geometry optimization, density of states (DOS) analysis, natural transition orbitals (NTO), transition density matrix (TDM) calculations, and total energy computations. These data were generated using Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) methods, specifically utilizing Gaussian09 software.