We compared different computational methods (quantum chemical and DFT) for calculations of binding energies of 8- and 9-coordinated lanthanoid–aqua complexes. We used nine computational methods and compared the results with those obtained by the CCSD(T) method. All the nine methods provided relatively similar results and calculated energies correlated very well with the CCSD(T) obtained energies for complexes of this type. The comparison of basis sets revealed that combination of Dolg’s (5s5p4d)/[4s4p3d] + 2s1p1d basis set for lanthanoids and the cc-pvdz basis set for non-lanthanoids can be suggested as optimal for further studies of lanthanoids cation complexation.
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