| 几何结构 | 配位情况 | ΔE (kcal∙mol−1) |
| Al2O3-AsO4 | MB | −314.542 |
| Al2O3-HAsO4 | BB | −180.668 |
| Al2O3-HAsO4 | MB | −222.651 |
| Al2O3-H2AsO4 | BB | −106.915 |
| Al2O3-H2AsO4 | MB | −123.247 |
| AlOOH-AsO4 | MM | −184.348 |
| AlOOH-AsO4 | MB | −199.020 |
| AlOOH-HAsO4 | MM | −121.019 |
| AlOOH-HAsO4 | MB | −126.612 |
| AlOOH-H2AsO4 | MM | −74.8261 |