Replication Data for: Moving from Classical Ru-NHC to Neutral or Charged Rh-N...

Coordinate dataset and absolute energy (in a.u.), 3D structure for Density-functional theory (DFT) optimized complexes with selected distances (in Å) Conjunts de dades de...本数据集包含坐标数据、以原子单位（a.u.）计量的绝对能量，以及经密度泛函理论（Density-functional theory, DFT）优化的配合物的三维结构，相关配合物附带选定距离（埃，Å）。