Table 3.

Average total interaction energy and binding energy (E_i), which is defined as the interaction energy of one monomer with the rest of the system, of water in the liquid consisting of 216 molecules over 500 ps molecular dynamics simulations of liquid water with the conventional spherical cutoff approach for treating intermolecular interactions and the X-Pol-Ewald method for including long-range electrostatic contributions. A real-space cutoff distance of 9 angstroms was used in all simulations for comparison. The column under Full lists the results obtained with full update of Ewald long-range electrostatic correction to the Fock matrix at every SCF iteration (eqn (21)), and MIC denotes calculations using the mean-field image-potential correction approximation (eqn (23)). All energies are given in kcal mol⁻¹. Additional computational details can be found in the text

system	X-Pol cutoff	X-Pol-Ewald
		Full	MIC
average	−2179.4	−2211.8	−2205.4
Ei	−10.07	−10.24	−10.21