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9/26作業

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

123

(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

 

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7This 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.

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