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. 2020 Jul 7;10(43):25736–25745. doi: 10.1039/d0ra04787b

Summary of calculation results of diradical characters yi [−] and γxxxx [103 a.u.] for the obtained local minimum structures.

System y 0 y 1 y 2 γ xxxx
[6]IF-CNB (D3d) 0.398 0.398 0.134 213
[8]IF-CNB (D4) 0.526 0.210 0.210 698
[8]IF-CNB2+ (D4d) 0.471 0.458 0.143 −2691