Calculate the total energy and 4s orbital energy for K using the Hartree–Fock method and the (a) 3-21G and (b) 6-31G* basis sets. Note the number of basis functions used in the calculations. Calculate the percentage deviation from the Hartree–Fock limits, which are -16245.7 eVfor the total energy and -3.996 Ev for the 4s orbital energy. Rank the basis sets in terms of their approach to the Hartree–Fock limit for the total energy. What percentage error in the Hartree–Fock limit to the total energy corresponds to a typical reaction enthalpy change of 100. kJ mol-1?
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