. 2021 Apr 8;12(19):6699–6704. doi: 10.1039/d1sc01325d

NPA charges (q, |e|), valence population, and the total Wiberg bond index of the planar hypercoordinate atom. HOMO–LUMO gap (Δ_H–L, eV) and the lowest vibrational frequency, ν_min.

	q	Configuration	WBI_total	Δ _H–L (eV)	ν _min
FAl₄⁺	−0.88	2s^1.97 2p_x^1.97 2p_y^1.97 2p_z^1.97	0.24	1.15	−47
FGa₄⁺	−0.86	2s^1.97 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.28	1.13	−71
FIn₄⁺	−0.88	2s^1.98 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.24	0.95	33
FTl₄⁺	−0.87	2s^1.98 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.25	0.86	28
FGa₃In⁺	−0.85	2s^1.97 2p_x^1.96 2p_y^1.95 2p_z^1.97	0.30	0.84	26
FGa₃Tl⁺	−0.84	2s^1.97 2p_x^1.95 2p_y^1.95 2p_z^1.96	0.32	0.79	24
FGa₂In₂⁺	−0.84	2s^1.97 2p_x^1.96 2p_y^1.95 2p_z^1.96	0.31	0.80	30
FGa₂Tl₂⁺	−0.83	2s^1.97 2p_x^1.96 2p_y^1.95 2p_z^1.96	0.33	0.79	25
FGaIn₃⁺	−0.87	2s^1.97 2p_x^1.96 2p_y^1.97 2p_z^1.97	0.26	0.97	42
FGaTl₃⁺	−0.86	2s^1.97 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.27	0.89	33
FIn₂Tl₂⁺	−0.88	2s^1.98 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.25	0.89	10
FIn₃Tl⁺	−0.88	2s^1.98 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.25	0.92	25
FInTl₃⁺	−0.87	2s^1.98 2p_x^1.96 2p_y^1.96 2p_z^1.97	0.25	0.87	31
CAl₄²⁻	−2.62	2s^1.60 2p_x^1.76 2p_y^1.76 2p_z^1.46	2.29	1.55	86
NAl₄⁻	−2.27	2s^1.79 2p_x^1.88 2p_y^1.88 2p_z^1.71	1.33	1.79	95
OAl₄	−1.68	2s^1.91 2p_x^1.94 2p_y^1.94 2p_z^1.88	0.63	1.64	94

NPA charges (q, |e|), valence population, and the total Wiberg bond index of the planar hypercoordinate atom. HOMO–LUMO gap (ΔH–L, eV) and the lowest vibrational frequency, νmin.