. 2021 Oct 1;125(40):9011–9025. doi: 10.1021/acs.jpca.1c06574

Table 10. IQA Two-Center Terms for Relevant Interactions in LiCl, NaCl, and MgO^a.

A–B	m	R^AB	δ^AB	E_nn^AB	E_ne^AB	E_ne^BA	E_Coul^AB	E_cl^AB	E_x^AB
Li–Cl⁽¹⁾	6	2.565	0.044	10.523	–11.076	–7.374	7.762	–0.165	–0.007
Li–Li⁽²⁾	6	3.627	0.000	1.313	–0.920	–0.920	0.645	0.118	–0.000
Cl–Cl⁽²⁾	6	3.627	0.084	42.164	–44.393	–44.393	46.741	0.118	–0.012
Na–Cl⁽¹⁾	6	2.896	0.063	34.173	–35.919	–31.452	33.061	–0.138	–0.010
Na–Na⁽²⁾	6	4.095	0.000	15.635	–14.391	–14.391	13.246	0.099	–0.000
Cl–Cl⁽²⁾	6	4.095	0.044	37.344	–39.274	–39.272	41.301	0.100	–0.005
Mg–O⁽¹⁾	6	2.106	0.125	24.116	–29.218	–20.674	25.050	–0.725	–0.029
Mg–Mg⁽²⁾	6	2.979	0.001	25.579	–21.931	–21.931	18.803	0.520	–0.000
O–O⁽²⁾	6	2.979	0.090	11.368	–13.803	–13.803	16.759	0.522	–0.014

The net charges of QTAIM atoms are ±0.90e, ± 0.88e, and ±1.71e in LiCl, NaCl, and MgO, respectively. Energies in Ha; distances in Å units.

Table 10. IQA Two-Center Terms for Relevant Interactions in LiCl, NaCl, and MgOa.