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paper.bib

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+@article{aiida,
+  	Author = {Leopold Talirz and Leonid Kahle and Rico Häuselmann and Dominik Gresch and Tiziano Müller and Aliaksandr V. Yakutovich and Casper W. Andersen and Francisco F. Ramirez and Carl S. Adorf and Fernando Gargiulo and Snehal Kumbhar and Elsa Passaro and Conrad Johnston and Andrius Merkys and Andrea Cepellotti and Nicolas Mounet and Nicola Marzari and Boris Kozinsky and Giovanni Pizzi},
+  	Journal = {Scientific Data},
+  	volume = 7,
+    doi = {10.1038/s41597-020-00638-4},
+  	Title = {{AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance }},
+  	Year = 2020
+}
+@software{AIMAll,
+url = {aim.tkgristmill.com},
+version=19.10.12
+year = 2019,
+Author = {Todd A. Keith},
+publisher = TK Gristmill Software,
+}
+@misc{gaussian,
+author={M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox},
+title={Gaussian˜16 {R}evision {C}.01},
+year={2016},
+note={Gaussian Inc. Wallingford CT}
+} 
+@software{aiidagaussian,
+  author       = {Kristjan Eimre and
+                  Aliaksandr Yakutovich and
+                  Pezhman Zarabadi-Poor and
+                  Sebastiaan Huber and
+                  AndresOrtegaGuerrero and
+                  Kevin M Jablonka},
+  title        = {nanotech-empa/aiida-gaussian: v2.1.0},
+  month        = aug,
+  year         = 2023,
+  publisher    = {Zenodo},
+  version      = {v2.1.0},
+  doi          = {10.5281/zenodo.8304939},
+  url          = {https://doi.org/10.5281/zenodo.8304939}
+}