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

Table 2. Relative Energy of [La(NO₃)]²⁺, [Gd(NO₃)]²⁺, and [Lu(NO₃)]²⁺ (Δ(ΔG)_rxn) Calculated with Method A and B, Relative to CCSD(T)-FSII/cc-pwCV∞Z-DK3 and Associated Relative Computational Cost^a.

	method A E_ref[MP2] + ΔE_CC + ΔE_CV		method B E_ref[CCSD(T)] + ΔE_CV
	Δ(ΔG)_rxn (kcal mol^–1)	relative cost (%)	Δ(ΔG)_rxn (kcal mol^–1)	relative cost (%)
La	0.11	10	0.32	25
Gd	–0.21	10	–0.30	34
Lu	–0.44	11	–0.21	70

Relative computational cost is shown as a percentage and it is calculated as relative cost = (CPU hours with method A or B)/(CPU hours with CCSD(T)-FSII/cc-pwCV∞Z-DK3) × 100; Δ(ΔG)_rxn = ΔG_rxn(method A or B) – ΔG_rxn(CCSD(T)-FSII/cc-pwCV∞Z-DK3).

Table 2. Relative Energy of [La(NO3)]2+, [Gd(NO3)]2+, and [Lu(NO3)]2+ (Δ(ΔG)rxn) Calculated with Method A and B, Relative to CCSD(T)-FSII/cc-pwCV∞Z-DK3 and Associated Relative Computational Costa.

Table 2. Relative Energy of [La(NO₃)]²⁺, [Gd(NO₃)]²⁺, and [Lu(NO₃)]²⁺ (Δ(ΔG)_rxn) Calculated with Method A and B, Relative to CCSD(T)-FSII/cc-pwCV∞Z-DK3 and Associated Relative Computational Cost^a.