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. 2018 Oct 23;3(10):13902–13912. doi: 10.1021/acsomega.8b01324

Table 5. Average Mayer Bond Orders of [AmO2(H2O)n]2+/1+ (n = 1–5) from the PBE/TZ2P Calculations.

  [AmO2(H2O)n]2+
[AmO2(H2O)n]1+
  Am–Oyl Am–Ow Am–Oyl Am–Ow
n vacuum COSMO vacuum COSMO vacuum COSMO vacuum COSMO
0 2.12 2.12     1.99 2.00    
1 2.06 2.05 0.37 0.39 1.94 1.94 0.26 0.27
2 2.00 2.00 0.34 0.34 1.90 1.90 0.21 0.21
3 1.96 1.95 0.31 0.32 1.86 1.86 0.18 0.19
4 1.91 1.90 0.22 0.22 1.83 1.83 0.13 0.14
5 1.89 1.88 0.17 0.19 1.80 1.81 0.11 0.12