陳宏毅的第七周作業

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.

B3LYP :

   4

   8

55

 

MP2:

7

6

552