Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework )
Make corrections to the assignments for the previous weeks and try to insights into the differences in calculations of IE and EA when using various theoretical methods.
IE Abslute Error
| ABS | 6-31G** | 6-311G** |
| HF | 0.88 | 0.84 |
| B3LYP | 0.15 | 0.17 |
| MP2 | 0.41 | 0.36 |
EA Mean Abslute Error
| MAE | B3LYP | M062X | MP2 |
| 6-31G** | 98.3 | 111.6 | 99.9 |
| 6-311G** | 74.5 | 87.9 | 76.0 |
| 6-31+G** | 13.7 | 19.6 | 12.8 |
| 6-311+G** | 13.0 | 19.8 | 12.8 |
結論:在計算游離能IE跟電子親和力EA時都得到B3LYP跟MP2比較佳的數值，從EA的數值可以看到增加基底函數的複雜可使得數值更趨近於實驗值