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Theoretical parameters of the copper complexes.
| Complex | TECu(II)a (hartree) | TECu(I)b (hartree) | EA* (kcal/mol) |
|---|---|---|---|
| 1 | -1316.673 | -1316.873 | -125.502 |
| 2 | -1203.223 | -1203.445 | -139.283 |
| 3 | -1183.292 | -1183.631 | -212.679 |
a Total energy of the Cu(II) coordination complex
b Total energy of the Cu(I) coordination complex
* EA was calculated according to equation (1)
