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. 2019 Jan 16;4(1):1375–1385. doi: 10.1021/acsomega.8b02403

Table 3. Predicted Δ(ΔG)rxn for [Ln(NO3)]2+ Calculated with Method A and Method B with Respect to the Target Method [CCSD(T)-FSII/cc-pwCV∞Z-DK3].

  method A method B
La 0.10 0.32
Ce –0.52 –0.44
Pr –0.25 –2.47
Nd 8.59 –4.99
Sm 1.21 0.79
Eu –0.29 –0.05
Gd –0.21 –0.30
Tb –0.10 –0.30
Dy 0.65 0.56
Ho 3.24 –1.39
Er 4.97 –3.08
Tm 2.30 –1.38
Yb 5.11 5.47
Lu –0.44 –0.21