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Heisenberg exchange coupling constants (J) and corrections to the BS energies induced by spin projection for the QM/MM model.
| Species | Sz(Sz+1) | J (cm−1) | ΔE (kcal/mol) |
|---|---|---|---|
| HRed | 9 | −25 | −0.29 |
| HRed-no-wat | 9 | 23 | 0.26 |
| HPeroxo A (μ-1,2) | 11 | −6 | −0.08 |
| Hperoxo (μ-η2,η1) | 11 | −2 | −0.04 |
| Hperoxo (μ-η2,η2) | 11 | −63 | −0.90 |
| HQ | 9 | −154 | −1.76 |
