. 2021 Jan 25;6(4):3319–3329. doi: 10.1021/acsomega.0c05795

Table 1. Molecular Stabilization Energies (E_{stabilization} in kcal/mol) of X-Cl-F₄ Molecules (where X = F, Cl, Br, and I) at a Cl ···PoC Distance of 2.5 Å, Where PoC = ±0.50 and ±1.00 au.

	stabilization energy (kcal/mol)
molecule	PoC = −0.50 au	PoC = +0.50 au	PoC = −1.00 au	PoC = +1.00 au
F-Cl-F₄	–15.05	8.93	–35.46	10.00
Cl-Cl-F₄	–12.34	5.58	–30.70	2.55
Br-Cl-F₄	–10.87	3.87	–28.04	–1.09
I-Cl-F₄	–8.70	1.43	–24.06	–6.12

Table 1. Molecular Stabilization Energies (Estabilization in kcal/mol) of X-Cl-F4 Molecules (where X = F, Cl, Br, and I) at a Cl ···PoC Distance of 2.5 Å, Where PoC = ±0.50 and ±1.00 au.