林昶廷-第5週作業1017

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 )

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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.

IE Abslute Error

ABS	6-31G**	6-311G**
HF	0.88	0.84
B3LYP	0.15	0.17
MP2	0.41	0.36

EA Mean Abslute Error

MAE	B3LYP	M062X	MP2
6-31G**	98.3	111.6	99.9
6-311G**	74.5	87.9	76.0
6-31+G**	13.7	19.6	12.8
6-311+G**	13.0	19.8	12.8

結論:在計算游離能IE跟電子親和力EA時都得到B3LYP跟MP2比較佳的數值，從EA的數值可以看到增加基底函數的複雜可使得數值更趨近於實驗值

瀏覽數:

友善列印