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. 2018 Oct 8;8(60):34350–34358. doi: 10.1039/c8ra01336e

Expectation value of the total spin-squared operator 〈Ŝ2〉 for the lowest singlet state of n-coronene, obtained with spin-unrestricted KS-LDA and KS-B3LYP.

n 2 3 4 5 6 7 8 9 10 11
KS-LDA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0124 0.0075 2.8196
KS-B3LYP 0.0000 0.0002 0.0002 0.0014 0.0087 0.0009 0.0095 — — —