The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

Polycyclic aromatic systems are highly important to numerous applications, especially to organic electronics and optoelectronics. High-throughput screening and generative models can help to identify new molecules that can advance these technologies but require large amounts of high-quality data, which is expensive to generate. In this report, we present the largest freely available data set of geometries and properties of cata-condensed poly(hetero)cyclic aromatic molecules calculated to date. Our data set contains ~500k molecules comprising 11 types of aromatic and antiaromatic building blocks calculated at the GFN1-xTB level and is representative of a highly diverse chemical space. The methodologies used to enumerate and compute the various structures and their electronic properties (including HOMO-LUMO gap, vertical and adiabatic ionization potential, and electron affinity) are detailed. Additionally, we benchmark the values against a ~50k data set calculated at the CAM-B3LYP-D3BJ/def2-SVP level and develop a fitting scheme to correct the xTB values to higher accuracy. These new data sets represent the second installment in the COMputational database of Polycyclic Aromatic Systems (COMPAS) Project.