•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 )

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

• experimental values: CCCBDB

•Calculate the single point energy of XH_n (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.

• Conclusion: The structure of XH_n (X = H~Ne) by using B3LYP theoretical method with 6-31+G** and the frequencies using CCSD(T) theoretical method with aug-cc-pVTZ is the best.

Experimental value : Computational Chemistry Comparison and Benchmark DataBase