Table 2 Free energy properties.

Model	M moles l⁻¹	CIP Å	TIS Å	SIP Å	F_TIS − F_CIP kcal mol⁻¹	F_SIP − F_CIP kcal mol⁻¹
SPCE_JC	0.68	2.77	3.54	5.23	2.55	−0.84
SPCE_f_JC	0.68	2.78	3.54	5.23	2.41	−1.15
SPCE_SD	0.68	2.74	3.65	5.30	3.56	0.28
TIP3P_JC	0.68	2.65	3.55	5.23	4.14	0.61
RPOL_SD	0.68	2.72	3.63	5.37	4.21	0.49
PBE	0.68	2.71	3.37	4.84	1.84 ± 0.29	−0.65 ± 0.45
PBE_r	0.68	2.70	3.37	5.21	1.46 ± 0.29	−1.26 ± 0.45

Positions of free energy minima (contact ions pair—CIP, transition state—TIS, separate ion pair—SIP) are given in the third to fifth column and free energy differences in the last two columns. The model is specified in the first column, in terms of either the functional used in density functional theory calculations, or the empirical potential. The concentration of the solution (M) is given in the second column. All data are at 1000 K and 11 GPa.
The results are from 1D FESs with free energies of CIP, TIS, and SIP denoted as F_CIP, F_TIS, and F_SIP, respectively.
PBE_r denotes simulations where the O–H bonds of the water molecules were kept fixed to 1.0 Å.

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