王俊霖 610260012
Use Spartan or WebMO to calculate the electron affinity of atoms with atomic number 1~10, by using CCSD(T)、B3LYP and MP2 theories with 6-31G(d,p)、6-31++G(d,p) 、6-311G(2df,2p) and aug-cc-pVTZ basis sets, and do some simple statistical analysis. The unit of the electron affinity is kcal/mol .
Electron affinity (kcal/mol)
Basis set : 6-31G(d,p)
| MP2 | B3LYP | CCSD(T) | Exp | |
| H | 39.4 | 24.1 | 37.6 | -17.4 |
| He | 860.6 | 829.9 | 862.8 | 5.0 |
| Li | 4.4 | -3.7 | -5.3 | -14.3 |
| Be | 45.3 | 34.3 | 47.1 | 4.3 |
| B | 33.2 | 25.0 | 35.8 | -5.5 |
| C | 5.4 | 1.3 | 9.0 | -29.1 |
| N | 54.2 | 35.0 | 54.2 | 1.7 |
| O | 14.0 | 5.0 | 16.4 | -33.7 |
| F | -24.7 | -24.2 | -19.9 | -77.0 |
| Ne | 1067.9 | 1009.1 | 1063.3 | 6.9 |
Basis set : 6-31++G(d,p)
| MP2 | B3LYP | CCSD(T) | Exp | |
| H | -3.0 | -20.5 | -16.8 | -17.4 |
| He | 127.9 | 117.4 | 68.1 | 5.0 |
| Li | -5.7 | -12.6 | -14.2 | -14.3 |
| Be | 15.3 | 5.3 | 8.5 | 4.3 |
| B | 1.2 | -9.6 | -5.3 | -5.5 |
| C | -22.7 | -31.4 | -28.1 | -29.1 |
| N | 20.1 | -3.2 | 6.9 | 1.7 |
| O | -25.1 | -37.4 | -30.7 | -33.7 |
| F | -78.5 | -81.0 | -76.4 | -77.0 |
| Ne | 1067.9 | 1009.1 | 1063.3 | 6.9 |
Basis set : 6-311G(2df,2p)
| MP2 | B3LYP | CCSD(T) | Exp | |
| H | 7.3 | -4.8 | -16.8 | -17.4 |
| He | 478.8 | 457.9 | 68.1 | 5.0 |
| Li | -4.7 | -9.8 | -14.2 | -14.3 |
| Be | 22.6 | 16.8 | 8.5 | 4.3 |
| B | 9.7 | 6.4 | -5.3 | -5.5 |
| C | -12.8 | -12.6 | -28.1 | -29.1 |
| N | 41.1 | 26.9 | 6.9 | 1.7 |
| O | 3.0 | -3.5 | -30.7 | -33.7 |
| F | -42.8 | -41.7 | -76.4 | -77.0 |
| Ne | 859.8 | 813.0 | 140.6 | 6.9 |
Basis set : aug-cc-pVTZ
| MP2 | B3LYP | CCSD(T) | Exp | |
| H | -10.1 | -21.0 | -16.8 | -17.4 |
| He | 68.3 | 61.9 | 68.1 | 5.0 |
| Li | -8.0 | -12.8 | -14.2 | -14.3 |
| Be | 9.1 | 2.2 | 8.5 | 4.3 |
| B | -4.8 | -10.6 | -5.3 | -5.5 |
| C | -29.2 | -31.6 | -28.1 | -29.1 |
| N | 14.3 | -4.9 | 6.9 | 1.7 |
| O | -32.7 | -38.7 | -30.7 | -33.7 |
| F | -83.9 | -81.4 | -76.4 | -77.0 |
| Ne | 141.3 | 130.2 | 140.6 | 6.9 |
