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

2. Spin Contamination Analysis of Cr-Modified B₁₂N₁₂ Nanocages.

nanocage	system spin	$⟨ {\hat{S}}^{2} ⟩$	$⟨ {\hat{S}}^{2} ⟩$ expected	deviation
CrB₁₁N₁₂	4	3.811014	3.750000	0.061014
B₁₂N₁₁Cr	4	4.097592	3.750000	0.347592
Cr@b₆₄	5	6.094094	6.000000	0.094094
Cr@b₆₆	5	6.154875	6.000000	0.154875
Cr@B₁₂N₁₂	1	0.000000	0.000000	0.000000

2. Spin Contamination Analysis of Cr-Modified B12N12 Nanocages.