Abstract

This dataset contains data related to the publication "Is DFT enough? Towards Accurate High-Throughput Computational Screening of Azobenzenes for Molecular Solar Thermal Applications" (DOI: 10.1039/D4ME00183D). It contains cartesian structures of azobenzene and five of its derivatives, molecular orbitals and the raw data for potential energy profiles (at XMS-CASPT2/SA-2-CASSCF(10,8)/ANO-R1, BP86/def2-SVP and BS-BP86/def2-SVP levels of theory) along the thermal isomerization reaction paths of five molecules: azobenzene (AB), 2,2',6,6'-tetrafluoroazobenzene (F2-AB-F2), 4,4'-dinitroazobenzene (NO2-AB-NO2), 4,4'-diaminoazobenzene (NH2-AB-NH2) and 4,4'-nitroaminoazobenzene (NO2-AB-NH2, also known as disperse orange 3).