Table 1.

Regression parameters of optimized 3D/EC-RISM/PSE-2-based Gibbs energy of solvation models (c_µ, c_V/kcal mol⁻¹ Å⁻³, c_q/kcal mol⁻¹ e⁻¹, c_d/kcal mol⁻¹) along with statistical metrics (root-mean-square error RMSE/kcal mol⁻¹, mean absolute error MAE/kcal mol⁻¹, mean signed error MSE/kcal mol⁻¹, slope m′, intercept b′/kcal mol⁻¹, and coefficient of determination R² from descriptive regression). Water model data correspond to the “MP2/6-311+G(d,p)/φ_opt” approach in [69]

Solvent	RMSE	MAE	MSE	m′	b′	R2	cµ	cV	cq	cd
Water
All	2.04	1.43	− 0.26	1.00	− 0.35	1.00	–			–
Neutrals	1.56	1.13	− 0.36	0.97	− 0.47	0.89	–	–	–	–
Anions	3.07	2.46	0.01	1.10	7.18	0.94	–	–	–	–
Cations	2.98	2.10	0.02	0.96	− 2.62	0.85	–	–	–	–
Cyclohexane
Uncorrected	5.86	5.60	5.60	0.13	1.53	0.05	–	–	–	–
1-par	1.07	0.86	0.20	0.73	− 1.04	0.62	–	− 0.14923	–	–
2-par	0.77	0.58	0.11	0.99	0.06	0.83	2.0184	− 0.17795	–	–
2-par-I	0.90	0.73	0.00	0.57	− 2.00	0.76	–	− 0.10894	–	− 1.6593
2-par-I(5)	0.88	0.70	0.00	0.59	− 1.94	0.77	–	− 0.10811	–	− 1.6566
3-par	0.68	0.50	0.00	0.84	− 0.75	0.83	1.8516	− 0.14692	–	− 1.0842
3-par(5)	0.76	0.56	0.00	0.84	− 0.73	0.84	1.8444	− 0.14703	–	− 1.0479

For consistency with the SAMPL6 part II representations c_V corresponds to PMVs computed via the total correlation function route [84, 85] using an experimental isothermal compressibility of 1.1197 × 10⁻⁹ Pa⁻¹ for cyclohexane [86] and the RISM estimate of 0.717062 × 10⁻⁹ Pa⁻¹ for water. “(5)” after the solvent model code indicates SAMPL5 models from [60]. Optimized solution and gas phase structures are provided as Online Resource 1; calculated data, also split into separate components, are provided as Online Resource 2