A comprehensive benchmark set of chemically relevant reaction energies of Open-Shell Single-Reference Transition Metal Complexes (ROST61).
A comprehensive benchmark set of chemically relevant reaction energies of Open-Shell Single-Reference Transition Metal Complexes (ROST61).
This web site is an overview of the ROST61 database, recently presented by L.R. Maurer, M. Bursch, S. Grimme and A. Hansen in J. Chem. Theory Comput., (2021), 17, 6134−6151, DOI: https://doi.org/10.1021/acs.jctc.1c00659
The ROST61 is a benchmark set consisting of 61 open-shell single-reference organometallic reactions with transition metal complexes commonly used in modern transition metal chemistry and catalysis. The complexes are realistically sized and cover a broad range of elements and bonding motifs.
The Supporting Information can be found here. Furthermore, all molecular structures and .res file are available for download here as tar file.
Click here for an interactive table with the results of all assessed methods.
This web site was last updated on 13/09/2021.