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陳宏毅的第八週作業

Calculate the structure and frequencies of XHn (X = H~Ne) by using B3LYP theoretical method with 6-31+G(d,p) then compare with the experimental values.

structure:

4

 

frequencies:

4

 

Calculate the single point energy of XHn (X = H~Ne) by using CCSD(T) theoretical method with aug-cc-pVTZ ( the structure obtained from the previous homework ), and then use those energy to calculate the standard enthalpy of formation (ΔH°f)  then compare with the experimental values.

6

 

 

 

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