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

<p><strong>ANI-1E: An equilibrium database from the ANI-1 database v.2.0</strong></p> <p><em>Authors: Luis Itza Vazquez-Salazar and Markus Meuwly</em><br> E-mail contact: litzavazquezs@gmail.com and m.meuwly@unibas.ch</p> <p>From the SMILES strings, provided by <a href="https://www.nature.com/articles/sdata2017193">Smith et al.,</a> initial geometries using OpenBabel were generated.<br> Subsequently, geometries were optimised using PM7 implemented in MOPAC2016, before a final geometry optimisation and frequency calculation at the &omega;B97x/6-31G(d) level of theory performed using Gaussian09.<br> 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.<br> 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 <a href="https://www.nature.com/articles/sdata201422">QM9 database</a> and it contains the geometry minimal in energy, rotational constants,&nbsp; 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<br> given in <a href="https://www.nature.com/articles/sdata201422/tables/4">Table 3</a> of the QM9 paper&nbsp; with the difference that the TAG is &#39;ANI-1E&#39;. 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<br> in the new database. The .xyz of the final structures are available in the folder &#39;failed&#39;. The output files for<br> all optimizations are available upon reasonable request to the authors.</p> <p><br> We acknowledge Alfred Andersson and Prof. David van der Spoel for attracting our attention to<br> the problems on the first version of our database.</p>