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. 2024 Mar 1;63(10):4646–4656. doi: 10.1021/acs.inorgchem.3c04232

Table 2. Relative Energies of Compounds 1–3 (eV).

compound relative energy (eV)
1 0.00
2 0.50
3a 11.15
3b –3.75
a

Lost ligand calculated in the gas phase.

b

Lost ligand calculated in condensed phase.