Table 2.

Test of IEA in an SQM/MM setting. All free energy differences are in kcal/mol.

	Etha		Meoh
	fullb	IEAc	fullb	IEAc
$\Delta A_{gasp}^{C\mathit{36}\to DFTB\mathit{3}}$a	-86.49±0.01		-8.64±0.01
$\Delta A_{aq}^{C\mathit{36}\to DFTB\mathit{3}}$a	-86.83±0.01		-6.82±0.01
$(\Delta )\Delta A^{C\mathit{36}\to DFTB\mathit{3}}$d	-0.34±0.01	-0.18±0.01	1.82±0.01	1.92±0.01
	Ala		Ser
$\Delta A_{gasp}^{C\mathit{36}\to DFTB\mathit{3}}$a	-46.09±0.04		-27.31±0.17
$\Delta A_{aq}^{C\mathit{36}\to DFTB\mathit{3}}$a	-56.97±0.03		-36.06±0.09
$\Delta A_{corr}^{C\mathit{36}\to DFTB\mathit{3}}$d	-10.88±0.05	-12.79±1.01	-8.75±0.19	-9.98±0.81

^aFor better readability, free energies listed in the table are offset by +4, 100 (Meoh), +3, 500 (Etha), +16, 400 (Ala) and +18, 500 kcal/mol (Ser). All ’full’ results taken from Tables 2 and 3 of Ref. 61.

^bCorrections ΔA^C36→DFTB3 computed separately in gas phase and in solution, cf. Fig. 2.

^cCorrection $\Delta A_{aq,\mathit{\text{inter}}}^{C\mathit{36}\to DFTB\mathit{3}}$ computed according to the IEA.

^dEq. 9.