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

ANI-1E: An equilibrium database from the ANI-1 database v.2.0

Authors: Luis Itza Vazquez-Salazar and Markus Meuwly
E-mail contact: litzavazquezs@gmail.com and m.meuwly@unibas.ch

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 optimisation and frequency calculation at the ωB97x/6-31G(d) level of theory performed using Gaussian09.
The final results were checked to assure that they did not contain imaginary frequencies and therefore correspond to a minimum on the potential energy surface, which can be different from the global minima for the molecule.
The total number of molecules is 57455; 7 molecules were unstable for optimisation. The format of the files is .xyz, following the style of the QM9 database and it contains the geometry 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 atomisation. The header of the .xyz file follows the format
given in Table 3 of the QM9 paper  with the difference that the TAG is 'ANI-1E'. Additionally, a file with the original smiles of the ANI-1 dataset and the smiles of ANI-1E is added. The seven molecules (56176,56177,56213,56214,56215,56216,56217) that do not converge are not included
in the new database. The .xyz of the final structures are available in the folder 'failed'. The output files for
all optimizations are available upon reasonable request to the authors.

We acknowledge Alfred Andersson and Prof. David van der Spoel for attracting our attention to
the problems on the first version of our database.