Table 3. B3LYP/TZVP Mössbauer Parameters for Fe1 and Fe2 Centers of Different Neutral Species of 6.
| δ (mm s–1) | ΔEQ (mm s–1) | ||
|---|---|---|---|
| 11[6]0 | Fe1 | 0.31 | 0.700 |
| Fe2 | 0.32 | 0.732 | |
| 1[6]0 | Fe1 | 0.32 | 1.349 |
| Fe2 | 0.34 | 1.456 |
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