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. Author manuscript; available in PMC: 2017 Dec 21.
Published in final edited form as: Phys Chem Chem Phys. 2016 Dec 21;19(1):276–291. doi: 10.1039/c6cp06017j

Figure 3.

Figure 3

Electrostatic energy of charge penetration-corrected, smeared-charge atomic interactions. The total electrostatic energy is split into four parts. The first term is the energy of the core-core, point-point interaction. The second and third terms are the energies of each core in the electrostatic potential of the opposing smeared charge. The fourth term is the energy of the overlap between smeared charge distributions.