10.18419/darus-1251
Gugeler, Katrin(Universität Stuttgart)Kästner, Johannes0000-0001-6178-7669(Universität Stuttgart)
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 group
DaRUS
2021
doi:10.18419/darus-1251/1doi:10.18419/darus-1251/2
This 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.
Kästner, Johannes(Universität Stuttgart)