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




- simple statistical analysis

- atomic number 3~18



- Conclusion: 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.
- Experimentl value:Computational Chemistry Comparison and Benchmark DataBase
