Data for "Sterically Protected π-Electron Systems for Efficient Solid-State Photon Upconversion"

This repository contains the comprehensive density functional theory (DFT) input and output files, along with associated calculations, accompanying the research paper "Sterically Protected π-Electron Systems for Efficient Solid-State Photon Upconversion". The dataset includes optimized molecular geometries, electronic structures, and excited-state energy calculations (including singlet and triplet states) relevant to the investigated molecular systems. These computational data provide the structural and thermodynamic rationale for the molecular design and intermolecular interactions discussed in the main text and supporting information.