Table 8. Summary of the Experimental Criteria for the Evaluation of the MMOHQ Modelsa.
| Geometry | Mössbauer | XAS pre-edge |
Raman |
|||
|---|---|---|---|---|---|---|
| model | Δd(Fe–Fe) (Å) | Δδ (mm/s) | ΔIWAE (eV) | Area Ratio | Δν (cm–1) | Δδ (cm–1) |
| Q-1 | –0.60 | 0.01 | –0.87 | 0.36 | –127.27 | –19.26 |
| Q-2 | –0.56 | 0.79 | 0.57 | 1.46 | 18.25 | -3.17 |
| Q-3 | –0.42 | 0.33 | –0.10 | 0.99 | 30.65 | –25.63 |
| Q-4 | –0.37 | 0.54 | –0.04 | 1.57 | 144.72 | -1.28 |
| Q-5 | -0.20 | 0.26 | -0.01 | 1.45 | –35.74 | –11.21 |
| Q-6 | -0.19 | 0.10 | –0.79 | 1.10 | –51.05 | –18.19 |
| Q-7 | 0.45 | 0.07 | –0.16 | 1.49 | –4.16 | –32.41 |
| Q-8 | 0.28 | 0.05 | –0.08 | 2.05 | 171.85 | 2.78 |
a
Values in bold indicate agreement with experiment within the target accuracy as established before.