| 几何结构 | 配位情况 | ΔE (kcal∙mol−1) |
| Fe2O3-AsO4 | MM | −198.421 |
| Fe2O3-HAsO4 | MB | −145.156 |
| Fe2O3-H2AsO4 | MB | −75.896 |
| FeOOH-AsO4 | MB | −151.589 |
| FeOOH-HAsO4 | MB | −104.494 |
| FeOOH-H2AsO4 | MM | −52.061 |