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 |