. 2018 Oct 23;3(10):13902–13912. doi: 10.1021/acsomega.8b01324

Table 7. ETS–NOCV Energy Decomposition Analyses between the Interacting Fragments of AmO₂¹⁺ and H₂O units and Their Corresponding Energy ΔE_i^orb (kcal/mol) from an Open-Shell PBE/TZ2P Calculation.

	1(⁵A)		2(⁵A)		3(⁵A)		4(⁵A)		5(⁵A)
	AmO₂¹⁺ (⁵A) f_ϕ²f_δ²		AmO₂¹⁺ (⁵A) f_ϕ²f_δ²		AmO₂¹⁺ (⁵A) f_ϕ²f_δ²		AmO₂¹⁺ (⁵A) f_ϕ²f_δ²		AmO₂¹⁺ (⁵A) f_ϕ²f_δ²
interacting fragments	H₂O (¹A)···8a²		H₂O (¹A)···16a²		H₂O (¹A)···24a²		H₂O (¹A)···32a²		H₂O (¹A)···40a²
ΔE_int	–39.3		–69.7		–98.9		–121.7		–129.7
ΔE_Pauli	38.5		70.6		92.7		103.2		100.4
ΔE_elstat	–48.1		–89.7		–124.9		–147.9		–149.9
ΔE_orb	–29.8		–50.6		–66.7		–77.0		–80.2
ΔE_orb	α	β	α	β	α	β	α	β	α	β
ΔE₁	–7.3	–6.6	–8.3	–7.1	–6.9	–6.7	–9.9	–8.7	–7.7	–6.9
ΔE₂	–2.2	–2.0	–5.7	–5.2	–6.7	–6.7	–6.1	–5.7	–7.2	–6.5
ΔE₃	–0.5	–0.5

Table 7. ETS–NOCV Energy Decomposition Analyses between the Interacting Fragments of AmO21+ and H2O units and Their Corresponding Energy ΔEiorb (kcal/mol) from an Open-Shell PBE/TZ2P Calculation.