HC160: A dataset of linear, cyclic, and aromatic hydrocarbons

This dataset contains the information of three different class of hydrocarbons (linear, cyclic, and aromatic) containing up 16 carbon atoms, see HC-info.png. Geometry optimization and quantum mechanical property calculations were performed by using FHI-aims code at PBE0+MBD level of theory. For all calculations, ``tight'' settings were applied for basis functions and integration grids. Energies were converged to 10-6 eV and the accuracy of the forces was set to 10-4 eV/Å. The convergence criteria used during self-consistent field (SCF) optimazations were 10-3 eV for the sum of eigenvalues and 10-6 electrons/Å3 for the charge density.

The dataset is provided in the HDF5 based file "HC160.hdf5". One can also find here a README file with technical usage details and examples of how to access the information stored in the dataset (see createDB.py).