第四周作業

(一)Please use ChatGPT to explore one question about computational chemistry knowledge and follow up with further inquiries about any unfamiliar terms  ( except homework )

 

(二)Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number Hydrogen and Helium, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31++G** and 6-311++G** basis set, and do some simple statistical analysis.

(三)Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number 3~18, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31+G** and 6-311+G** basis set, and do some simple statistical analysis.

  • Electron Affinity

1

234

  • simple statistical analysis6
  • atomic number 3~18

1889438461

  • Conclusion: The methods B3LYP, M062X, and MP2 with the 6-31+G** basis set all have the lowest absolute errors.

 

  • Noble gas

18165998200