Total energy of the molecule

Definition:

E_el - total electronic energy of the molecule

Z_A, Z_B - nuclear charges of atoms A and B

R_AB - distance between nuclei A and B

Reference:

1. I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976

2. M. Bodor, Z. Gabanyi, C.-K. Wong, J. Am. Chem. Soc., 1989, 111, 3783