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. 2017 Oct 20;2(10):7029–7038. doi: 10.1021/acsomega.7b00907

Table 2. Values of NBO Charges (Units of e) on the Key Atoms of O7 and O9 in Reactant R2 and Intermediates α-6 and β-6.

  O7 O9
R2 –0.606a –0.524
α-6 –0.924 –0.597
β-6 –0.692 –0.912
a

All of the NBO charges were calculated at the M06-2X-D3/6-311++G(2df, 2pd)/IEF-PCMchloroform//M06-2X/6-31G(d, p)/IEF-PCMchloroform level.