|
| HF | B3LYP | ||||||
| 轨道 | d | b | d-b | r | d | b | d-b | r |
| 1 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 2 | 0.002 | 0.000 | 0.003 | 0.001 | 0.003 | 0.000 | 0.004 | 0.001 |
| 3 | 0.000 | −0.003 | 0.003 | −0.004 | 0.000 | −0.005 | 0.005 | −0.006 |
| 4 | 0.012 | 0.000 | 0.012 | 0.004 | 0.011 | 0.000 | 0.012 | 0.004 |
| 5 | 0.102 | −0.020 | 0.122 | 0.337 | 0.122 | −0.029 | 0.151 | 0.376 |
| 6 | 0.023 | −0.013 | 0.036 | 0.137 | 0.014 | −0.021 | 0.035 | 0.092 |
| 7 | −0.002 | 0.001 | −0.003 | 0.034 | 0.000 | 0.002 | −0.002 | 0.038 |
| 8 | −0.002 | 0.001 | −0.003 | 0.034 | 0.000 | 0.002 | −0.002 | 0.038 |
| 9 | 0.182 | 0.040 | 0.142 | −0.793 | 0.204 | 0.061 | 0.143 | −0.659 |
| 10 | −0.001 | 0.059 | −0.060 | −0.061 | −0.001 | 0.075 | −0.075 | −0.068 |
| 11 | −0.001 | 0.059 | −0.060 | −0.061 | −0.001 | 0.075 | −0.075 | −0.068 |
| 总和 | 0.315 | 0.125 | 0.191 | −0.370 | 0.352 | 0.159 | 0.193 | −0.253 |