Incorporating anionic ligands in chemical space exploration with new ligand additivity relationships

Properties:energies_and_properties.xlsx: Excel file containing total energies, frontier orbital energies, and spin splitting energies of several datasets of transition metal complexes. The ligand key for each hash defining a ligand is also provided in this file.enumerate_2Dhistograms-anions.ipynb: This python notebook implements the equations described in the main text and SI to interpolate energetics of transition metal complexes based on individual properties from the MS subset.

XYZ files:All remaining folders contain the initial molSimplify-generated structures in "init" and the final B3LYP/LACVP* optimized structures in "fin"All-CO-Cl, All-H2O-Cl: contain all 3d, 4d, and 5d M(II) metals with H2O/Cl or CO/Cl ligands39-MS-Fe, 39-MS-Zn: contain Fe(II) or Zn(II) in combination with CO, NH3, or H2O neutral ligands and 13 anion ligands in MS complexes27-Target-fe: the 27 selected target complexes for further analysis based on interpolation