ANI-1E: An equilibrium database from the ANI-1 database

From the SMILES strings provided by Smith et. al. initial geometries using OpenBabel were generated. Subsequently, geometries were optimised using PM7 implemented in MOPAC2016, before a final geometry optimization and frequency calculation at the ωB97x/6- 31G(d) level of theory was performed using Gaussian09. The final results were checked to assure they did not contain imaginary frequencies and therefore correspond to minima on the potential energy surface. The total number of molecules is 57462. The format of the files is .xyz and it contains the geometries minimal in energy, rotational constants, dipole moments, polarizabilities, along with energies of HOMO and LUMO, electronic spatial extent, zero-point energy, enthalpies, and free energies of atomization