| 几何结构 | 配位情况 | ΔE (kcal∙mol−1) | qAl (au∙e−1) | qAs (au∙e−1) | dAl-OAs (Å) |
| Al2O3-AsO4 | MB | −314.542 | 1.665, 1.907 | −2.492 | 1.848, 1.848 |
| Al2O3-HAsO4 | BB | −180.668 | 1.776, 1.781 | −1.660 | 1.770, 2.044 |
| Al2O3-HAsO4 | MB | −222.651 | 1.693, 1.896 | −1.585 | 1.900, 1.900 |
| Al2O3-H2AsO4 | BB | −106.915 | 1.798, 1.808 | −0.835 | 1.791, 1.971 |
| Al2O3-H2AsO4 | MB | −123.243 | 1.720, 1.878 | −0.683 | 1.989, 1.994 |
| AlOOH-AsO4 | MM | −184.348 | 1.716 | −2.612 | 1.763 |
| AlOOH-AsO4 | MB | −199.021 | 1.749 | −2.588 | 1.924, 1.924 |
| AlOOH-HAsO4 | MM | −121.019 | 1.752 | −1.737 | 1.800 |
| AlOOH-HAsO4 | MB | −126.612 | 1.766 | −1.687 | 1.938, 1.968 |
| AlOOH-H2AsO4 | MM | −74.826 | 1.786 | −0.847 | 1.801 |