W6

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  • Calculate the structures and atomization energies (AE) of XHn (X = H~Ne) by using B3LYP、MP2 theoretical methods with 6-31+G(d,p)、aug-cc-pVTZ then compare with the experimental values.
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Reference: Atkins' PHYSICAL CHEMISTRY 10th Ed

6.1

6.26.3

6.5

6.4

6.76.6

6.8

 

  • when the molecule contains more hydrogen atoms, the absolute error is larger