Data for "Ultrafast metal-to-ligand electron transfer driven by bond shortening revealed through dual-edge computational X-ray spectroscopy"

Supplementary Data 1: Cartesian coordinates for structures 1, 2a, and 2b in Figure 1.Supplementary Data 2: Source data for Figure 2.Supplementary Data 3: Source data for Figure 3.Supplementary Data 4: Source data for Figure 4.Supplementary Data 5A: Source data for Figure 5a.Supplementary Data 5B: Structural data of the trajectory in Figure 5b.Supplementary Data 6A: Source data for Figure 6a.Supplementary Data 6B: Source data for Figure 6b.Supplementary Data 6D: Source data for Figure 6d.Supplementary Data 6E: Source data for Figure 6e.