QMrxn20: Thousands of reactants and transition states for competing E2 and SN2 reactions
- 1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
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Description
For competing E2 and SN2 reactions, we report 4'400 validated transition state geometries and 143'200 reactant complex geometries including conformers obtained at MP2/6-311G(d) and DF-LCCSD/cc-pVTZ//MP2/6-311G(d) level of theory. The data covers the chemical compound space spanned by the substituents NO2, CN, CH3, and NH2 and early halogens (F, Cl, Br) as nucleophiles and leaving groups based on an ethane skeleton. Ready-to-use activation energies are given for the different levels of theory where in some cases relaxation effects have been treated with machine learning surrogate models.
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References
Journal reference G. F. von Rudorff, S. N. Heinen, M. Bragato, O. A. von Lilienfeld, Machine Learning: Science and Technology 1, 045026 (2020)., doi: 10.1088/2632-2153/aba822
Preprint (Preprint where the data generation is discussed) G. F. von Rudorff, S. N. Heinen, M. Bragato, O. A. von Lilienfeld, arXiv:2006.00504