Data for "Multireference Excited-State Screening Reveals Hidden Candidate Space in Organic Semiconductors"

This dataset contains CCDC IDs, Simplified Molecular Input Line Entry Systems, InChis, molecular formula, number of atoms, CCDC URLs, DOIs, excited states energies for three different theory levels (TD-DFT, SA-CASSCF, SC-NEVPT2) and application (TADF, INVEST, Anti-Kasha) , in a comma separated file format which was created for the purposes of screening for organic semiconductors for specific applications.