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

Table 2. Selected Optimized Geometrical Structures (Bond Length, Å, Angle, °) and Formation Energy (E_f, kcal/mol) for the Reaction of f_ϕ¹f_δ² [AmO₂(H₂O)_n]²⁺ and f_ϕ²f_δ² [AmO₂(H₂O)_n]¹⁺ (n = 0–5) at SR-B3LYP/Am/ECP60MWB_SEG//O,H/cc-pVTZ Levels of Theory^a.

	[AmO₂(H₂O)_n]²⁺					[AmO₂(H₂O)_n]¹⁺
n	state (symm.)	Am–O_yl	Am–O_w	∠O_ylAmO_yl	∠O_wAmO_w	state (symm.)	Am–O_yl	Am–O_w	∠O_ylAmO_yl	∠O_wAmO_w
0	⁴Φ (D_∞h)	1.669				⁵∑_g(D_∞h)	1.735
1	⁴B₁ (C_2v)	1.681	2.260	179.5		⁵A₁ (C_2v)	1.747	2.398	179.8
2	⁴B₁ (C_2v)	1.692	2.286	179.0	96.8	⁵A₁ (C_2v)	1.758	2.420	179.8	103.1
3	⁴A′ (C_s)	1.699	2.331, 2.326	179.8	127.8, 113. 2, 118. 7	⁵A′ (C_s)	1.768	2.448, 2.447, 2.445	179.9	122.2, 120.4, 117.4
4	⁴B_2u (D_2h)	1.707	2.371	180.0	92.7, 87.3	⁵A_g (C_4h)	1.778	2.496	180.0	90.0
5	⁴A′ (C_s)	1.710	2.420, 2.462, 2.470	179.4	66.3, 74.5, 78.4	⁵A (C₁)	1.781	2.562, 2.548, 2.586, 2.568, 2.589	179.4	72.0

^a

All optimizations are fully relaxed without constraints.