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Energies and structural parameters for species along the reaction coordinate for peroxy bridge formation by Int-1.
| Int-1 | TSInt−1 | PInt−1 | |
|---|---|---|---|
| energy (kcal/mol) | |||
| ΔE | 0.0 | 17.2 | 16.3 |
| ΔH | 0.0 | 13.7 | 13.3 |
| ΔG | 0.0 | 18.5 | 17.4 |
| bond length(Å)1 | |||
| Fe—O(1) | 1.926 | 1.946 | 1.808 |
| O—O | 1.314 | 1.394 | 1.474 |
| C(3)—O(2) | 2.878 | 1.750 | 1.501 |
| spin density1 | |||
| Fe | 3.50 | 4.05 | 2.78 |
| O(1) | −0.07 | 0.19 | 0.10 |
| O(2) | −0.32 | −0.05 | 0.05 |
| C6(4NC) | 0.00 | −0.46 | 0.66 |
The numbering of atoms are as shown in Figure 4.
