5 datasets found

Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron...

All primary data files of measurements and processed data of the journal article mentioned under related publications from Estes group can be found here. Data from collaborating...

Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization

In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for...

The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics,...