1.Please use ChatGPT to explore the two questions about computational chemistry knowledge

 

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.

M_(g) → M_(g)⁺ + e^-

IE₁ (first ionization energy) = ΔH

◆ Simple statistical analysis

• Conclusion:From the MAE errors in the 6-31** and 6-311** basis sets, we can be observed that B3LYP has the smallest error; therefore, B3LYP is considered the best method.
• Experimental value:Computational Chemistry Comparison and Benchmark DataBase