Transition Metal Geometries (TMG145)

The performance of selected semi-empirical methods for optimization of large transition metal complexes was tested with respect to hybrid DFT (TPSSh-D3(BJ)-ATM/def2-TZVPP) optimized gas-phase structures by M. Bursch, H. Neugebauer and S. Grimme in Angew. Chem. Int. Ed. 2019, DOI: 10.1002/anie.201904021.

The TMG145 consist of 145 closed shell organometallic complexes with five diverse examples for each transition metal up to Hg.


  • All input and optimized geometries in .XYZ fromat are available for download here (tar file).
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