%0 Generic
%A Pidko, Evgeny
%A Krieger, Annika
%A Kalikadien, Adarsh
%D 2021
%T Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes
%U https://data.4tu.nl/articles/dataset/Complete_dataset_for_publication_Metal-ligand_cooperative_activation_of_HX_X_H_Br_OR_bond_on_Mn_based_pincer_complexes/14571984/1
%R 10.4121/14571984.v1
%K manganese catalysis
%K hydrogenation catalyst
%K pincer ligand backbone
%K pincer complex
%K High-Throughput Analysis
%K Computational Chemistry
%K xtb
%K DFT calculation results
%K Gibbs Free Energy
%K Linear Scaling Relationships
%X Complete dataset for the publication "Metal-ligand
cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes  " by Annika
M. Krieger, Vivek Sinha, Adarsh V. Kalikadien,
Evgeny A. Pidko in ZAAC (Zeitschrift
für anorganische und allgemeine Chemie) <div><br></div><div>- data for all figures / tables in the main text</div><div>- data for all figures / tables of the supporting information</div><div>- xyz coordinates of all DFT- and xTB-optimized structures of Mn pincer complexes</div>
%I 4TU.ResearchData