1.Please use ChatGPT to explore the two questions about computational chemistry knowledge ( except homework )
2.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.
experimental value ref: Computational Chemistry Comparison and Benchmark DataBase
(Unit: eV)
Elements | H | He | Li | Be | B | C | N | O | F | Ne | Na | Mg | Al | Si | P | S | Cl | Ar |
exp IE | 13.598 | 24.587 | 5.392 | 9.323 | 8.298 | 11.26 | 14.5345 | 13.618 | 17.423 | 21.565 | 5.139 | 7.646 | 8.986 | 8.152 | 10.487 | 10.36 | 12.968 | 15.759 |
This bar chart tells us under the same basis set, HF gives the most deviation from the exp values and B3LYP is the best method among the three.