AcQM

For the parameterization of the EEQ model for the full actinide series, we created a set of actinide structures called AcQM. In total, the set contains 2531 actinide structures. Of those, 1282 are realistic actinide complexes with coordination numbers ranging from 4 to 10 and 1249 small mindless complexes with coordination numbers ranging from 1 to 8.

Contents

For every element, the various structures are in subfolders. For every structure, the following is provided:

• Coordinates in xyz format (coord.xyz)
• Total charge (.CHRG)
• Number of unpaired electrons (.UHF)
• Hirshfeld partial charges obtained with wB97M-V/def2-TZVPP, ma-def-TZVP for the actinides (hirshfeld.apc)