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

Table 10. Calculated Values of Total Energy ΔE_tot (kJ/mol), Orbital Energy ΔE_orb (kJ/mol), and the Sum of the Electrostatic and Exchange Repulsion Energy ΔE_els + ΔE_ex (kJ/mol).

System	ΔE_tot (kJ/mol)	ΔE_orb (kJ/mol)	ΔE_els+ ΔE_ex (kJ/mol)
Al₁₂N₁₂–K	–121.834	–5321.891	5200.056
Al₁₂N₁₂–Li	–167.856	–5314.978	5147.121
Al₁₂N₁₂–Na	–120.549	–5323.198	5143.148
Al₁₂P₁₂–K	–193.019	–502.4635	309.4438
Al₁₂P₁₂–Li	–217.368	–420.7988	203.4299
Al₁₂P₁₂–Na	–184.549	–428.1984	243.6486

Table 10. Calculated Values of Total Energy ΔEtot (kJ/mol), Orbital Energy ΔEorb (kJ/mol), and the Sum of the Electrostatic and Exchange Repulsion Energy ΔEels + ΔEex (kJ/mol).