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

It includes the Molpro output files, whose data is presented in the thesis. The structure of the data set is as follows: Geometry Optimization Output Files XYZ Files (Monomer) Visualization of Coordinates (pdf) CC Output Files (CCSD(T) / PNO-LCCSD(T)) DFT Output Files for D3-Correction (Functional: PBE) Output Files for D4-Correction (Functional: PBE) HF-CASCI-NEVPT2 Output Files (include information about input files and coordinates) HF-Orbitals (cube and png) Finite Field Calculations (Monomer) For each method, 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 give the ground state and the first 18 quintet excitations. The intermolecular distances (along Z) in the dimers range from 10 Å ("Z100") to 70 Å ("Z700"). The purpose of the dataset is to document the quantum chemical data and thereby improve the transparency and reproducibility of the reported results.