Table 1.

Comparison of Solvation Free Energies of Butane and Propanol Using Thermodynamic Integration with Simulations and pDF-Reconstructions^a

Δ G	simulated T.I.	pDF T.I.
butane
Δ G vdW	2.67 (0.14)	2.34
Δ G elec	−0.13 (0.01)	−0.14
Δ G total	2.54 (0.14)	2.20
propanol
Δ G vdW	1.88 (0.28)	2.06
Δ G elec	−6.84 (0.03)	−6.42
Δ G total	−4.96 (0.28)	−4.36

^aΔG_vdW is obtained using eq 9. ΔG_elec is approximated as half of electrostatic solute–solvent interaction energy using LRT and is adapted from ref 55. Uncertainties obtained as the block standard errors⁶⁸ are denoted in parentheses. Uncertainties for ΔG_vdW and ΔG_total are calculated using error propagation. The units are all in kcal/mol.