Table 1.

Computed solvation free energy for Minnesota dataset [32]. $\mathrm{\Delta }{G}_{\mathrm{w}}$ is the absolute free energy of hydration and $\mathrm{\Delta }{G}_{\mathrm{cyc}}$ the absolute free energy of solvation in cyclohexane, both expressed in $\text{kcal}·{\text{mol}}^{-1}$. A, B, C and D refer to the model described in section 2. MUE and ${\text{R}}^2$ denotes the mean unsigned error $(\text{kcal}·{\text{mol}}^{-1})$ and the determination coefficient for the whole dataset. MUE neutral and ${\text{R}}^2$ shows the mean unsigned error $(\text{kcal}·{\text{mol}}^{-1})$ and determination coefficient for the neutral species only. Model D for solvation free energies in cyclohexane is the same as model B. The notation z- $<\mathit{\mu }<$ z+ signifies 95 % confidence intervals computed from the bootstrapping of the data

Molecule	$\mathrm{\Delta }{G}_{\mathrm{w}}$	A	B	C	D
Cyclohexane	1.2	1.4 ± 0.1	1.2 ± 0.1	1.5 ± 0.1	1.2 ± 0.1
Benzene	−0.9	−0.5 ± 0.1	−0.6 ± 0.1	−0.2 ± 0.1	−0.6 ± 0.1
Acetic acid	−6.7	−6.2 ± 0.1	−6.3 ± 0.1	−6.7 ± 0.2	−6.3 ± 0.1
Trimethylamine	−3.2	−2.6 ± 0.1	−2.8 ± 0.1	−2.1 ± 0.1	−2.8 ± 0.1
Chlorobenzene	−1.1	−0.2 ± 0.1	−0.5 ± 0.1	−0.1 ± 0.1	−0.5 ± 0.1
Methanol	−5.1	−3.5 ± 0.1	−3.5 ± 0.1	−3.2 ± 0.3	−3.5 ± 0.1
n-Propane	2.0	2.6 ± 0.1	2.5 ± 0.1	2.6 ± 0.1	2.5 ± 0.1
Pyridine	−4.7	−3.3 ± 0.1	−3.4 ± 0.1	−3.3 ± 0.1	−3.4 ± 0.1
Phenol	−6.6	−5.7 ± 0.1	−5.9 ± 0.1	−4.5 ± 0.6	−5.9 ± 0.1
Acetone	−3.9	−3.6 ± 0.1	−3.6 ± 0.1	−3.6 ± 0.1	−3.6 ± 0.1
Aniline	−5.5	−5.2 ± 0.1	−5.4 ± 0.1	−4.8 ± 0.4	−5.4 ± 0.1
Trimethylammonium	−61.4	−24.7 ± 0.1	−24.8 ± 0.1	−61.4 ± 0.3	−61.4 ± 0.3
Acetate	−77.6	−74.8 ± 0.1	−74.9 ± 0.2	−81.1 ± 0.3	−81.1 ± 0.3
MUE		3.58 < 3.63 < 3.69	$3.45<3.51<3.57$	$0.95<1.07<1.19$	$0.71<0.77<0.84$
${\text{R}}^2$		$0.85<0.86<0.87$	$0.85<0.86<0.87$	$0.98<0.99<1.00$	$0.98<0.99<1.00$
MUE neutral		$0.65<0.71<0.77$	$0.52<0.57<0.64$	$0.80<0.93<1.05$	$0.52<0.57<0.64$
${\text{R}}^2$ neutral		$0.96<0.97<0.98$	$0.96<0.97<0.98$	$0.90<0.94<0.96$	$0.96<0.97<0.98$

Molecule	$\mathrm{\Delta }{\text{G}}_{\mathrm{cyc}}$	A	B	C
Cyclohexane	−4.4	−4.5 ± 0.1	−4.8 ± 0.3	−4.5 ± 0.1
Benzene	−4.2	−3 ± 0.1	−3.2 ± 0.2	−4 ± 0.1
Acetic acid	−1.7	−2.7 ± 0.1	−2.8 ± 0.2	−6.3 ± 0.3
Trimethylamine	−2.6	−3.1 ± 0.1	−3.2 ± 0.1	−4.2 ± 0.1
Chlorobenzene	−5.1	−4.6 ± 0.1	−4.7 ± 0.2	−5.6 ± 0.1
Methanol	−1.3	−0.6 ± 0.1	−0.5 ± 0.2	−3.1 ± 0.1
n-Propane	−2.1	−1.1 ± 0.1	−1.1 ± 0.1	−1.1 ± 0.1
Pyridine	−4.3	−4.2 ± 0.1	−4.4 ± 0.3	−6 ± 0.1
Phenol	−5.6	−4.6 ± 0.1	−4.6 ± 0.1	−7.9 ± 0.1
Acetone	−2.7	−2 ± 0.1	−1.9 ± 0.2	−4.2 ± 0.1
Aniline	−5.5	−4.2 ± 0.1	−4.9 ± 0.2	−7.4 ± 0.2
MUE		$0.68<0.74<0.80$	$0.68<0.76<0.85$	$1.50<1.57<1.65$
${\text{R}}^2$		$0.74<0.77<0.81$	$0.69<0.74<0.79$	$0.37<0.43<0.49$