. 2022 Dec 7;7(50):46183–46202. doi: 10.1021/acsomega.2c04319

Table 5. Second-Order Perturbation Energy (E²) for the Studied Systems at the DFT/PBE0-D3/6-311++G (d, p) Basis Level.

System	Donor (i)	Acceptor (j)	E²(i,j) (kcal/mol)	E_i – E_j	F(i,j)
Al₁₂N₁₂	LP(1)N₁₃	σ*Al₂–N₁₃	11.0	0.79	0.085
Al₁₂P₁₂	σAl₁₂–P₂₃	σ*Al₉–P₂₂	5.81	0.63	0.055
Al₁₂N₁₂–K	π *Al₉–N₁₆	σ*Al₉–N₁₅	73.65	0.07	0.302
Al₁₂N₁₂–Li	π Al₁₂–N₁₆	LP*(1)Al₉	61.09	0.57	0.238
Al₁₂N₁₂–Na	π Al₁₂–N₁₈	LP*(1)Al₂	44.82	0.49	0.188
Al₁₂P₁₂–K	LP(1)Al₁₂	LP*(1)Al₉	39.45	0.02	0.056
Al₁₂P₁₂–Li	LP(1)Al₁₂	LP*(1)Al₉	29.52	0.03	0.054
Al₁₂P₁₂–Na	LP(1)Al₄	LP*(1)Al₆	72.61	0.01	0.055
Al₁₂N₁₂–K⁺	LP*(1)Al₆	LP*(1)Al₆	40.56	0.02	0.059
Al₁₂N₁₂–Li⁺	σAl₉–N₁₉	LP*(1)Al₆	64.05	0.86	0.217
Al₁₂N₁₂–Na⁺	σAl₂–N₁₈	LP*(1)Al₁₂	56.55	0.75	0.190
Al₁₂P₁₂–K⁺	LP*(1)Al₁	LP*(1)Al₅	100.62	0.01	0.054
Al₁₂P₁₂–Li⁺	LP*(1)Al₁₂	LP*(1)Al₉	73.27	0.02	0.052
Al₁₂P₁₂–Na⁺	LP*(1)Al₄	LP*(1)Al₆	60.07	0.01	0.046

Table 5. Second-Order Perturbation Energy (E2) for the Studied Systems at the DFT/PBE0-D3/6-311++G (d, p) Basis Level.