Publication date: Jun 09, 2020
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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|2.5 KiB||Detailed description of the data set|
|4.6 MiB||Energies of individual geometries (transition states, reactants, products)|
|459.9 KiB||Activation energies|
|78.9 MiB||All geometries as XYZ files|