Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner grouphttps://doi.org/10.18419/darus-1251Gugeler, KatrinKästner, JohannesDaRUS2021-04-202023-08-08T09:38:36ZThis dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file "1_4_addition.tgz" includes all calculations for the 1,4-addition of cyclic enones for all different binding modes. That includes geometry optimizations, transition state searches and single-point energy calculations.Chemistry1,4-AdditionMonomerX-ray Absorption SpectroscopyRhodium Catalysis1,2-AdditionDimerTheoretical CalculationsEnglishM. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145., doi, 10.1021/acs.organomet.0c00310, https://doi.org/10.1021/acs.organomet.0c003102021-04-20Gugeler, Katrin2021Theoretical DataCC BY 4.0