QMrxn20: Thousands of reactants and transition states for competing E2 and SN2 reactions


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.

DOI https://doi.org/10.24435/materialscloud:sf-tz
Source https://archive.materialscloud.org/record/2020.55
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:414
Creator von Rudorff, Guido Falk; Heinen, Stefan N.; Bragato, Marco; von Lilienfeld, O. Anatole
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Materials Cloud non-exclusive license to distribute v1.0 https://www.materialscloud.org/licenses/nonexclusive-distrib/1.0
OpenAccess true
Contact archive(at)materialscloud.org
Language English
Resource Type Dataset
Discipline Materials Science and Engineering