Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium
Figure 4
UME(Ln-C) obtained using the RM1 model for the lanthanides and all five versions of the Sparkle Model: Sparkle/RM1, Sparkle/PM7, Sparkle/PM6, Sparkle/PM3 and Sparkle/AM1 for all complexes of the universe set for each of the lanthanide trications: Dy(III), Ho(III) and Er(III).
The UMEs are calculated as the absolute value of the difference between the experimental and calculated Ln-C interatomic distances, summed up for all complexes, for each of the lanthanides.