Figure 4.
Predicted ΔGrxn for [Ln(NO3)]2+ calculated with method A (top) and method B (bottom) and target method [CCSD(T)-FSII/cc-pwCV∞Z-DK3]. The contribution from each term in method A and method B formulation [Eref, Eref + ΔECC, and Eref + ΔECC + ΔECV for method A; and Eref and Eref + ΔEcV for method B). As indicated in eqs 5 and 6, method A is defined with Eref[MP2], ΔECC[CCSD(T)], and ΔECV[CCSD(T)], and method B with Eref[CCSD(T)] and ΔECV[CCSD(T)].