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. 2019 Nov 26;4(24):20665–20671. doi: 10.1021/acsomega.9b02851

Table 1. Calculated and Experimental Stability Constants (log K1) for the DPA Ligand and Tb(III) Complexes.

  B3LYP
 M06
  
  COSMO SMD COSMO SMD exp26
6-31+G* 75.87 68.36 45.77 37.96 7.01
6-311++G** 74.82 66.94 45.34 37.34