To assess the accuracy of the Hartree–Fock method for calculating energy changes in reactions, calculate the total energy change for the reaction by calculating the difference in the total energy of reactants CH3OH: CH3 + OH and products (ΔU) using the Hartree–Fock method and the 6-31G* basis set. Compare your result with a calculation using the B3LYP method and the same basis set and with the experimental value of 410. kJ mol-1 . As discussed in Chapter 26, the B3LYP method takes electron correlation into account. What percentage error in the Hartree–Fock total energy for CH3OH would account for the difference between the calculated and experimental value of (ΔU)?
We need at least 10 more requests to produce the solution.
0 / 10 have requested this problem solution
The more requests, the faster the answer.