Table 2. Predicted Difference in ΔG_rxn for An-Containing Compounds with an An III to An IV Configuration Change^a.

An	method	An basis set	N and O basis set	Δ(ΔG)rxn (kcal mol–1)	configuration change
Bk	M11	ad	cc-pVDZ	–49.08	An III to An IV
			6-311++G**	–62.45	An III to An IV
			cc-pVQZ	–70.38	An III to An IV
		nd	6-311++G**	–44.01	An III to An IV
Es	PBE0	ad	6-311++G**	–19.66	An III to An IV
			cc-pVQZ	–18.88	An III to An IV
		nd	6-311++G**	–16.14	An III to An IV
	B972	ad	cc-pVTZ	–13.04	An III to An IV
	M11	ad	6-31G*	–16.36	An III to An IV
			cc-pVDZ	–14.70	An III to An IV
			6-311++G**	–13.49	An III to An IV
			cc-pVTZ	–24.16	An III to An IV
		nd	cc-pVTZ	–11.87	An III to An IV
			cc-pVQZ	–21.42	An III to An IV
Fm	CCSD(T)	cc-pVTZ-X2C	cc-pVTZ-DK	–106.70	An IV to An III
		V∞Z	V∞Z	–111.23	An IV to An III
No	CCSD(T)	cc-pVTZ-X2C	cc-pVTZ-DK	–138.50	An IV to An III
		V∞Z	V∞Z	–141.88	An IV to An III

^aThe “method” column indicates CCSD(T) or the functional of choice when utilizing DFT. The “An basis set” column indicates ad or nd for DFT, and cc-pVTZ-X2C or CBS (V∞Z) for CCSD(T). (An III to An IV is calculated as ΔG_rxn in An IV state – ΔG_rxn in An III state.)