. 2025 Jun 24;10(29):31789–31800. doi: 10.1021/acsomega.5c02977

3. Dipole Moment (DM) Energies, Ionization Potential (IP), Electron Affinity (eA), Chemical Hardness (η), Chemical Potential (μ), Electrophilicity (ω), Mulliken Charge for Cr Atom (Q _Cr), and Cohesion Energy (E _coh) Values for the Isolated Nanocages.

systems	DM/Debye	IP/eV	eA/eV	H/eV	μ/eV	ω/eV	Q_Cr/\|e\|	E_coh/eV
B₁₂N₁₂	0.00	7.63	0.75	3.44	–4.19	2.56	-	–7.401
CrB₁₁N₁₂	3.94	7.14	2.20	2.47	–4.67	4.41	0.81	–7.428
B₁₂N₁₁Cr	5.17	6.13	2.37	1.88	–4.25	4.79	0.53	–7.180
Cr@b₆₄	5.58	5.69	2.10	1.80	–3.89	4.22	0.55	–7.319
Cr@b₆₆	5.17	5.47	2.48	1.50	–3.98	5.29	0.46	–7.308
Cr@B₁₂N₁₂	0.51	4.98	1.46	1.76	–3.22	2.94	–0.53	–7.086

3. Dipole Moment (DM) Energies, Ionization Potential (IP), Electron Affinity (eA), Chemical Hardness (η), Chemical Potential (μ), Electrophilicity (ω), Mulliken Charge for Cr Atom (Q Cr), and Cohesion Energy (E coh) Values for the Isolated Nanocages.