Figure 14.

Δ(ΔG)_rxn for [An(NO₃)]²⁺ normalized to Ac calculated with LDA, TPSS, B3LYP, and PBE0 with the Stuttgart RSC 1997 ECP and basis set including (ad) and excluding (nd) the most diffuse basis functions for An, and the 6-31G*, cc-pVDZ, 6-311++G**, cc-pVTZ, and cc-pVQZ for N and O. Δ(ΔG)_rxn calculated with CCSD(T), the cc-pV∞Z-X2C (CBS) basis set for An, and the cc-pV∞Z-DK (CBS) basis set for N and O is included as reference (indicated as CCSD(T)/CBS in labels). Values are reported in kcal mol^–1. [Δ(ΔG)_rxn = ΔG_rxn,An – ΔG_rxn,Ac, as indicated in eq 5a, with An = Th to Lr.] The lines are included as a visual aid, and do not represent function continuity.