These molecular energy components can be concisely presented as a square matrix as shown in Figure . We shall employ the convention that the diagonal elements are the hybridization energies, the elements above the diagonal are the gross bond energies, and the elements below the diagonal are the net bond energies. ) by fitting a Slater function to STO-6G atomic basis sets for each first row elements' valence orbitals. The gross and net bond energies for individual σ and π bonds are then computed using Eq.16