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

Table 6. IQA Two-Center Terms for Relevant Interactions in Neopentane, Diamond, and Zincblende BN^a.

system	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
neopentane	C–C⁽¹⁾	4	1.544	0.957	12.335	–12.058	–12.094	11.836	0.019	–0.288
diamond	C–C⁽¹⁾	4	1.544	0.914	12.335	–12.217	–12.217	12.113	0.014	–0.284
	C–C⁽²⁾	12	2.522	0.042	7.554	–7.551	–7.551	7.549	0.001	–0.006
BN	B–N⁽¹⁾	4	1.563	0.357	11.848	–15.502	–6.697	8.765	–1.586	–0.106
	N–N⁽²⁾	6	2.553	0.152	10.158	–13.290	–13.291	17.390	0.967	–0.030
	B–B⁽²⁾	6	2.553	0.002	5.183	–2.943	–2.943	1.671	0.968	–0.000

Inline graphic is the number of equivalent interactions A–B per reference unit (G = C1C2 or G = B1N1) (eq 13). Energies in Ha; distances in Å units.

Table 6. IQA Two-Center Terms for Relevant Interactions in Neopentane, Diamond, and Zincblende BNa.