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. Author manuscript; available in PMC: 2022 Apr 5.
Published in final edited form as: Inorg Chem. 2021 Mar 18;60(7):5217–5223. doi: 10.1021/acs.inorgchem.1c00216

Table 5.

Percent Contribution of Each Configuration to the Total CASSCF (2e,2o) Wavefunction Expressed in Terms of the Natural Orbitalsa

complex σ2σ*0 σ0σ*2 σ1σ*1 EBO % rad
CH3LCuOH 87.2 12.8 0 0.745 25.5
CH3LCuSH 87.2 12.8 0 0.747 25.3
CH3LCuF 89.9 10.1 0 0.797 20.3
LCuFb 92.3 7.7 0 0.845 15.5
CH3LCuCl 89.3 10.7 0 0.792 20.8
LCuClb 91.4 8.6 0 0.828 17.2
CH3LCuBr 88.6 11.4 0 0.773 22.7
LCuBrb 90.5 9.5 0 0.811 18.9
a

The effective bond order (EBO) and the percentage of biradicaloid character (% rad) are also included.

b

Data from ref 11.