郭騰予 第三週作業
Use Gaussian、 Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~18, by using HF、B3LYP and MP2 theoretical methods with 6-31G** and 6-311G** basis set, and do some simple statistical analysis.
Definition of Ionization Energies:
A(g) → A+(g) + e -ΔE = IE1
A+(g) → A2+(g) + e -ΔE = IE2
Table 1
| Ionization | 6-31G** | ||||
| unit:kcal/mol | MP2 | HF | B3LYP | exp | |
| H | 312.6 | 312.6 | 313.9 | 313.6 | |
| He | 556.6 | 540.6 | 573.5 | 567.1 | |
| Li | 122.9 | 122.9 | 129.5 | 124.3 | |
| Be | 199.4 | 182.9 | 208.7 | 214.9 | |
| B | 182.4 | 180.4 | 197.0 | 191.4 | |
| C | 252.2 | 247.1 | 262.9 | 259.7 | |
| N | 332.6 | 322.1 | 338.0 | 335.1 | |
| O | 298.5 | 275.0 | 322.6 | 314.1 | |
| F | 387.6 | 359.5 | 400.8 | 401.7 | |
| Ne | 487.4 | 453.5 | 491.0 | 497.2 | |
| Na | 114.3 | 114.3 | 124.7 | 118.5 | |
| Mg | 166.1 | 152.5 | 178.2 | 176.4 | |
| Al | 130.2 | 128.1 | 138.7 | 138.1 | |
| Si | 179.7 | 176.0 | 186.9 | 187.9 | |
| P | 235.0 | 229.3 | 239.4 | 241.9 | |
| S | 218.6 | 210.9 | 241.6 | 238.9 | |
| Cl | 283.6 | 271.7 | 300.5 | 299.1 | |
| Ar | 353.9 | 338.0 | 364.1 | 363.4 |
reference: Computational Chemistry Comparison and Benchmark DataBase
Figure 1
Figure 2
Figure 3
Table 2
| Ionization | 6-311G** | ||||
| unit:kcal/mol | MP2 | HF | B3LYP | exp | |
| H | 313.6 | 313.6 | 315.1 | 313.6 | |
| He | 556.2 | 540.8 | 574.8 | 567.1 | |
| Li | 123.1 | 67.4 | 129.5 | 124.3 | |
| Be | 202.3 | 185.5 | 210.1 | 214.9 | |
| B | 188.1 | 185.1 | 201.2 | 191.4 | |
| C | 256.3 | 249.3 | 266.0 | 259.7 | |
| N | 332.3 | 321.2 | 337.5 | 335.1 | |
| O | 298.3 | 276.4 | 323.8 | 314.1 | |
| F | 390.0 | 361.7 | 406.2 | 401.7 | |
| Ne | 490.1 | 455.5 | 497.5 | 497.2 | |
| Na | 114.0 | 114.0 | 125.0 | 118.5 | |
| Mg | 166.1 | 152.3 | 178.2 | 176.4 | |
| Al | 130.4 | 128.3 | 138.7 | 138.1 | |
| Si | 179.9 | 176.1 | 187.0 | 187.9 | |
| P | 235.4 | 229.3 | 240.0 | 241.9 | |
| S | 219.3 | 210.9 | 242.5 | 238.9 | |
| Cl | 285.2 | 272.6 | 302.6 | 299.1 | |
| Ar | 354.0 | 337.9 | 365.3 | 363.4 |
reference: Computational Chemistry Comparison and Benchmark DataBase
Figure 4
Figure 5
Figure 6
Table 3
| 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 |
Table 4
| 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 7
Figure 8
Figure 9
reference: Computational Chemistry Comparison and Benchmark DataBase