Figure 15.

Calculated ΔG_rxn (left) and difference between contiguous actinides (right) for [An(NO₃)]²⁺ (with An = Ac to Lr) with LDA, TPSS, B3LYP, and PBE0, the Stuttgart RSC 1997 ECP and associated basis set, including all diffuse functions for An, and the 6-31G*, cc-pVDZ, 6-311++G**, cc-pVTZ, and cc-pVQZ for N and O, and CCSD(T)-FC1/cc-pV∞Z-X2C:cc-pV∞Z-DK (indicated as CCSD(T)/CBS in labels). Values are reported in kcal mol^–1. (Δ(ΔG)_rxn An1/An2 = ΔG_rxn,An2 – ΔG_rxn,An1, as indicated in eq 5a, with An = Ac to Lr. The lines are included as a visual aid and do not represent function continuity.)