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. 2014 Jul 8;53(14):7676–7691. doi: 10.1021/ic500986x

Table 2. Summary of the Results Obtained from a Natural Population Analysis (NPA) for the NOCbl, NOCbi+, and O2Cbl Truncated Models.

  natural charge
 natural bond order
species Co Xupper Xlower Co–Xupper Co–Xlower Xupper–O
NOCbl 0.82 0.15 –0.47 0.82 0.07 1.98
NOCbi+ 0.82 0.16 –0.96 0.84 0.02 1.98
O2Cbl 0.84 –0.14 –0.42 0.47 0.25 0.75