| 几何结构 | 配位情况 | ΔE (kcal∙mol−1) |
| Al4O6-AsO4 | BB | −265.472 |
| Al4O6-HAsO4 | BB | −168.649 |
| Al4O6-HAsO4 | MM | −140.475 |
| Al4O6-H2AsO4 | BB | −94.481 |
| Al4O6-H2AsO4 | MM | −94.634 |
| Al2O2(OH)2-AsO4 | BB | −222.640 |
| Al2O2(OH)2-AsO4 | MM | −209.258 |
| Al2O2(OH)2-HAsO4 | BB | −151.173 |
| Al2O2(OH)2-HAsO4 | MM | −116.323 |
| Al2O2(OH)2-H2AsO4 | BB | −92.109 |
| Al2O2(OH)2-H2AsO4 | MM | −70.156 |