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Free energy differences ΔG and energy differences ΔE for the transition state and Pyr with respect to Oct. Binding energies BE (kcal/mol) of the octahedral (Oct) and pyramidal (Pyr) structures of the Zn complex adsorbed on the SiO2 silica slab. Binding energy difference Δ(BE) relative to Oct.
| (kcal/mol) | Oct@SiO2 | TS@SiO2 | Pyr@SiO2 |
|---|---|---|---|
| ΔG | 0 | +5.80 | +3.57 |
| ΔE | 0 | +7.80 | +2.23 |
| BE | 28.27 | - | 36.07 |
| Δ(BE) | 0 | - | 7.81 |
