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. 2023 Jun 14;145(26):14484–14497. doi: 10.1021/jacs.3c03928

Table 3. Occupation Numbers n of the LUNO, LUNO+1, and LUNO+2 to Quantify the Bi- and Tetraradical Character for 1H in Comparison with E.

compound active space n(LUNO) n(LUNO+1) n(LUNO+2)
Ea CASSCF(2,2) 0.18    
CASSCF(10,9) 0.21 0.09 0.09
1H CASSCF(4,4) 0.26 0.19  
CASSCF(14,12) 0.32 0.19 0.09
a

Values taken from ref (43).