Supplementary Data for: A Quantum-Chemical Analysis of Long-Range Dimer Interactions Arising From Triplet Excited States of Monocyclic Aromatics

The purpose of the dataset is to document the analytical workflow and to improve the transparency and reproducibility of the reported results. Target Molecules We present data for the following monomers and their frontally stacked dimers: C4H4N2 C5H5N C6H6 C6H5Cl C6H5Cl180° C6Cl6 C6F6 We describe each monomer in the ground state, four excited triplet states, as well as the quintet excited state. For the dimers, we investigate the ground state and the first 18 quintet excitations.

Structure The data is structured according to the main parts of the dissertation: THEORY__Chapter_2 contains pictures of the theoretical background. DERIVATIONS__Chapter_3 provides results of preliminary derivations and models, that helped understand the systems. METHOD__Chapter_4 documents the methodological decisions and the reasons behind it.

RESULTS__Chapter_5 holds the results, including energy potential curves and fit results. A detailed overview of the folder structure and file contents can be found in the Readme file. Data Basis For further results and information on the program files of the quantum chemical calculations, we refer to DOI 10.71955/DUEDATA-2026-MR4X86AM.