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Calculated changes in O-Mo-O bond angles and oxo-Mo-O-C dihedral angles upon ionization.a
| Molecule | O-Mo-O | oxo-Mo-O-Cb |
|---|---|---|
| alkoxide ligands | ||
| A | 11.5 | 34.6 |
| B | 11.3 | 30.0 |
| C | 10.5 | 25.4 |
| diolato ligands | ||
| D | 0.2 | 10.4 |
| E | 0.4 | 10.0 |
| F | 0.4 | 15.0 |
Only values for the lowest energy calculated structures are reported.
Values averaged over both dihedrals in molecule.
