nhelicenes

This repository contains the structures of [ $n$ ]helicenes computationally predicted for the paper "The effect of [ $n$ ]helicene length on crystal packing"

The .res files correspond to the force field structures, while the .cif files correspond to the DFT optimised structures.

The energies and densities are in the .dat files within each subfolder which are calculated using the B86bPBE density functional and the exchange-hole dipole moment (XDM) dispersion model.