•Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms  ( except homework )

chatgpt

•Make corrections to the assignments for the previous weeks and try to insights into the differences in calculations of IE and EA when using various theoretical methods.

• Ionization energy

• simple statistical analysis

• Conclusion:From the MAE errors in the 6-31** and 6-311** basis sets, we can  observed that M062X has the smallest error; therefore, M062X is considered the best method.
• Electron affinity

• simple statistical analysis

• Conclusion:The figures, we can be seen that the methods B3LYP, M062X, and MP2 with the 6-31+G** basis set all have the lowest absolute errors.
• Noble gas:

• Conclusion:The  methods B3LYP, M062X, and MP2 with the 6-31+G** and 6-311+G** basis set all have the lowest absolute errors.
• Experimental value:Computational Chemistry Comparison and Benchmark DataBase