郭騰予 第五週作業
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.
Definition of Ionization Energies:
A(g) → A+(g) + e -ΔE = IE1
A+(g) → A2+(g) + e -ΔE = IE2
Table 1
| Absolute error | 6-31G** | ||
| (unit:kcal/mol) | MP2 | HF | B3LYP |
| H | -1.0 | -1.0 | 0.3 |
| He | -10.5 | -26.4 | 6.4 |
| Li | -1.4 | -1.4 | 5.2 |
| Be | -15.5 | -32.1 | -6.3 |
| B | -9.0 | -11.0 | 5.6 |
| C | -7.5 | -12.6 | 3.2 |
| N | -2.5 | -13.0 | 2.9 |
| O | -15.6 | -39.1 | 8.5 |
| F | -14.1 | -42.2 | -0.9 |
| Ne | -9.8 | -43.7 | -6.2 |
| Na | -4.2 | -4.2 | 6.1 |
| Mg | -10.3 | -23.9 | 1.8 |
| Al | -7.9 | -10.0 | 0.6 |
| Si | -8.3 | -11.9 | -1.0 |
| P | -7.0 | -12.6 | -2.5 |
| S | -20.3 | -28.0 | 2.7 |
| Cl | -15.5 | -27.4 | 1.4 |
| Ar | -9.6 | -25.4 | 0.7 |
| MUE | 9.4 | 20.3 | 3.5 |
Figure 1
Table 2
| Absolute error | 6-311G** | ||
| (unit:kcal/mol) | MP2 | HF | B3LYP |
| H | 0.0 | 0.0 | 1.5 |
| He | -10.8 | -26.3 | 7.7 |
| Li | -1.2 | -56.9 | 5.2 |
| Be | -12.6 | -29.4 | -4.8 |
| B | -3.3 | -6.3 | 9.8 |
| C | -3.3 | -10.4 | 6.4 |
| N | -2.8 | -13.8 | 2.5 |
| O | -15.8 | -37.7 | 9.7 |
| F | -11.7 | -40.0 | 4.5 |
| Ne | -7.1 | -41.7 | 0.3 |
| Na | -4.5 | -4.5 | 6.4 |
| Mg | -10.3 | -24.1 | 1.8 |
| Al | -7.7 | -9.9 | 0.5 |
| Si | -8.0 | -11.9 | -0.9 |
| P | -6.5 | -12.6 | -1.9 |
| S | -19.6 | -28.0 | 3.6 |
| Cl | -13.9 | -26.5 | 3.5 |
| Ar | -9.4 | -25.5 | 1.8 |
| MUE | 8.3 | 22.5 | 4.0 |
Figure 2
Definition of Electron Affinity:
A(g) + e -→ A-(g) ΔE = EA or
A-(g) → A(g) + e - ΔE = EA
Table 3
| Absolute error | 6-31G** | ||
| unit:kcal/mol | MP2 | B3LYP | M062X |
| H | 56.8 | 41.5 | 47.2 |
| Li | 18.7 | 10.6 | 12.1 |
| Be | 62.1 | 34.3 | 40.6 |
| B | 38.7 | 30.5 | 34.3 |
| C | 34.5 | 30.4 | 30.1 |
| N | 52.5 | 33.3 | 38.2 |
| O | 47.7 | 38.7 | 39.0 |
| F | 52.3 | 52.8 | 51.3 |
| Na | 11.2 | 2.3 | 3.3 |
| Mg | 23.1 | 17.4 | 22.8 |
| Al | 15.5 | 9.7 | 12.5 |
| Si | 55.7 | 38.8 | 39.1 |
| P | 31.6 | 10.5 | 11.5 |
| S | 25.8 | 9.8 | 9.8 |
| Cl | 20.8 | 10.5 | 9.2 |
| MUE | 36.5 | 24.7 | 26.7 |
Figure 3
Table 4
| Absolute error | 6-311G** | ||
| unit:kcal/mol | MP2 | B3LYP | M062X |
| H | 28.0 | 12.6 | 17.5 |
| Li | 10.7 | 4.5 | 5.5 |
| Be | 25.7 | 17.0 | 23.0 |
| B | 18.8 | 11.9 | 14.7 |
| C | 20.5 | 16.4 | 15.6 |
| N | 47.0 | 25.8 | 31.1 |
| O | 43.4 | 30.1 | 31.2 |
| F | 39.9 | 34.6 | 34.5 |
| Na | 9.9 | 2.3 | 2.7 |
| Mg | 19.2 | 13.8 | 18.5 |
| Al | 11.6 | 5.2 | 7.6 |
| Si | 50.2 | 32.0 | 32.9 |
| P | 19.0 | -2.9 | -1.0 |
| S | 14.9 | -2.3 | -0.8 |
| Cl | 11.1 | -1.1 | -1.1 |
| MUE | 24.7 | 14.2 | 15.9 |
Figure 4
Table 5
| Absolute error | 6-31+G** | ||
| unit:kcal/mol | MP2 | B3LYP | M062X |
| H | 56.8 | 41.5 | 47.2 |
| Li | 8.6 | 1.7 | 2.9 |
| Be | 15.3 | 5.3 | 10.6 |
| B | 6.7 | -4.1 | 1.3 |
| C | 6.4 | -2.3 | 1.6 |
| N | 18.4 | -4.9 | 4.1 |
| O | 8.6 | -3.7 | 3.6 |
| F | -1.5 | -4.0 | 3.5 |
| Na | 6.7 | -1.1 | -0.4 |
| Mg | 11.2 | 5.4 | 9.6 |
| Al | 9.0 | 2.3 | 4.9 |
| Si | 41.8 | 24.6 | 26.3 |
| P | 18.0 | -3.8 | -1.2 |
| S | 14.6 | -2.7 | -0.7 |
| Cl | 9.8 | -2.3 | -1.3 |
| MUE | 15.6 | 7.3 | 8.0 |
Figure 5
Table 6
| Absolute error | 6-311+G** | ||
| unit:kcal/mol | MP2 | B3LYP | M062X |
| H | 28.0 | 12.6 | 17.5 |
| Li | 7.7 | 1.4 | 5.5 |
| Be | 14.2 | 5.8 | 23.1 |
| B | 5.1 | -3.8 | 15.1 |
| C | 4.8 | -2.3 | 16.2 |
| N | 18.8 | -4.8 | 32.0 |
| O | 10.6 | -3.4 | 33.3 |
| F | 2.3 | -3.4 | 37.5 |
| Na | 6.5 | -0.9 | 2.9 |
| Mg | 10.9 | 5.2 | 18.6 |
| Al | 8.3 | 1.6 | 7.8 |
| Si | 41.7 | 28.2 | 33.1 |
| P | 17.9 | -3.9 | 0.0 |
| S | 14.6 | -2.6 | 0.0 |
| Cl | 9.6 | -2.6 | -0.4 |
| MUE | 13.4 | 5.5 | 16.2 |
Figure 6