TY - DATA
T1 - Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes
PY - 2021/05/12
AU - Evgeny Pidko
AU - Annika Krieger
AU - Adarsh Kalikadien
UR - 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
DO - 10.4121/14571984.v1
KW - manganese catalysis
KW - hydrogenation catalyst
KW - pincer ligand backbone
KW - pincer complex
KW - High-Throughput Analysis
KW - Computational Chemistry
KW - xtb
KW - DFT calculation results
KW - Gibbs Free Energy
KW - Linear Scaling Relationships
N2 - 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>
ER -