W3
1.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.
| Ionization Energy | unit : kcal/mol | |||
| 6-31G** | Exp | MP2 | HF | B3LYP |
| H | 313.6 | 312.6 | 312.6 | 313.9 |
| He | 567.1 | 556.6 | 540.6 | 573.5 |
| Li | 124.3 | 122.9 | 122.9 | 129.5 |
| Be | 214.9 | 199.4 | 182.9 | 208.7 |
| B | 191.4 | 182.4 | 180.4 | 197.0 |
| C | 259.7 | 252.2 | 247.1 | 262.9 |
| N | 335.1 | 332.6 | 322.1 | 338.0 |
| O | 314.1 | 298.5 | 275.0 | 322.6 |
| F | 401.7 | 387.6 | 359.5 | 400.8 |
| Ne | 497.2 | 487.4 | 453.5 | 491.0 |
| Na | 118.5 | 114.3 | 114.3 | 124.7 |
| Mg | 176.4 | 166.1 | 152.5 | 178.2 |
| Al | 138.1 | 130.2 | 128.1 | 138.7 |
| Si | 187.9 | 179.7 | 176.0 | 186.9 |
| P | 241.9 | 235.0 | 229.3 | 239.4 |
| S | 238.9 | 218.6 | 210.9 | 241.6 |
| Cl | 299.1 | 283.6 | 271.7 | 300.5 |
| Ar | 363.4 | 353.9 | 338.0 | 364.1 |
| Ionization Energy | unit : kcal/mol | |||
| 6-311G** | Exp | MP2 | HF | B3LYP |
| H | 313.6 | 313.6 | 313.6 | 315.1 |
| He | 567.1 | 556.2 | 540.8 | 574.8 |
| Li | 124.3 | 123.1 | 67.4 | 129.5 |
| Be | 214.9 | 202.3 | 185.5 | 210.1 |
| B | 191.4 | 188.1 | 185.1 | 201.2 |
| C | 259.7 | 256.3 | 249.3 | 266.0 |
| N | 335.1 | 332.3 | 321.2 | 337.5 |
| O | 314.1 | 298.3 | 276.4 | 323.8 |
| F | 401.7 | 390.0 | 361.7 | 406.2 |
| Ne | 497.2 | 490.1 | 455.5 | 497.5 |
| Na | 118.5 | 114.0 | 114.0 | 125.0 |
| Mg | 176.4 | 166.1 | 152.3 | 178.2 |
| Al | 138.1 | 130.4 | 128.3 | 138.7 |
| Si | 187.9 | 179.9 | 176.1 | 187.0 |
| P | 241.9 | 235.4 | 229.3 | 240.0 |
| S | 238.9 | 219.3 | 210.9 | 242.5 |
| Cl | 299.1 | 285.2 | 272.6 | 302.6 |
| Ar | 363.4 | 354.0 | 337.9 | 365.3 |
| MAE | MP2 | HF | B3LYP |
| 6-31G** | 9.4 | 20.3 | 3.5 |
| 6-311G** | 8.3 | 22.5 | 4.0 |
Reference:Computational Chemistry Comparison and Benchmark DataBase
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