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

<strong>ANI-1E: An equilibrium database from the ANI-1 database v.2.0</strong> <em>Authors: Luis Itza Vazquez-Salazar and Markus Meuwly</em><br> E-mail contact: [e-mail] and [e-mail] From the SMILES strings, provided by Smith et al., 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 ωB97x/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 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<br> 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<br> in the new database. The .xyz of the final structures are available in the folder 'failed'. The output files for<br> all optimizations are available upon reasonable request to the authors. <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.**ANI-1E：源自ANI-1数据库v2.0的平衡态数据库** *作者：路易斯·伊察·巴斯克斯-萨拉萨尔、马库斯·莫伊利* 电子邮箱联系方式：[e-mail] 与 [e-mail] 本数据集基于Smith等人提供的简化分子线性输入规范（SMILES）字符串，通过OpenBabel生成初始分子构型。 随后，借助MOPAC2016中集成的PM7方法对分子构型进行初步优化；之后再使用Gaussian09，在ωB97x/6-31G(d)理论水平下完成最终构型优化与频率计算。 对最终计算结果进行校验，确保其不存在虚频，即对应势能面上的极小点（该极小点可能并非分子的全局极小点）。 本数据集共包含57455个分子，另有7个分子在优化过程中无法稳定收敛。 数据文件格式为.xyz，遵循QM9数据库的文件格式规范，包含分子最低能量构型、转动常数、偶极矩、极化率，以及最高占据分子轨道（HOMO）与最低未占据分子轨道（LUMO）能量、电子空间延展度、零点能、焓值与原子化自由能。 .xyz文件的文件头格式遵循QM9相关论文的表3所规定的格式，仅将其中的标签替换为'ANI-1E'。 此外，本数据集还附带一份文件，包含ANI-1数据集的原始SMILES字符串与ANI-1E的SMILES字符串。 本次新数据库未纳入无法收敛的7个分子，其编号分别为56176、56177、56213、56214、56215、56216、56217。 无法收敛的分子的最终构型.xyz文件可在'failed'文件夹中获取。 所有构型优化过程的输出文件可通过合理联系作者获取。 本研究感谢阿尔弗雷德·安德森（Alfred Andersson）与戴维·范德斯普尔教授提醒我们注意数据库第一版存在的问题。