This calculation employs the xTB family of semiempirical methods developed by Stefan Grimme and co-workers at the University of Bonn. For more information, visit the xTB website or view the software on Github. If you use these results, please cite the underlying articles. A full list is maintained here.
About AIMNet2 (ωB97M-D3)
This calculation employs the AIMNet2 neural network potential developed by Dylan Anstine, Roman Zubatyuk, and Olexandr Isayev at CMU. The PyTorch models can be found on Github. If you use these results, please cite the article.