Atomic X α calculations based on E HFS (α) = E exp

The total energies and one‐electron energies for first‐ and second‐row atoms were calculated by using the Hartree–Fock and the Hartree–Fock‐Slater Hamiltonian with X α orbitals, u i (α exp ); α was parametrized from E HFS (α exp ) = E exp . The E HF (α exp ) total energies are always higher than the Hartree–Fock energies for the atoms. The relation of the calculated ionization potential to the experimental ionization potential depends on the α used to define u i (α), α exp , or α HF .