Table 7:

Computed (log P_ow) and experimental $\left(\text{log\hspace{0.17em}}{P}_{ow}^{\text{exp}}\right)$ octanol-water partition coefficients with error estimate for the CGenFF results processed with alchemlyb-MBAR. The same raw data processed with mdpow-TI (Simpson’s rule) were submitted as entry 3oqhx for Protocol Dry (protocol Wet was not submitted), see Table S7 in the Supplementary Information

id	Exp.	Dry Octanol		Wet Octanol
	$\text{log\hspace{0.17em}}{P}_{ow}^{\text{exp}}$	log Pow	Δ	log Pow	Δ
SM02	4.09(3)	2.74(20)	−1.35(20)	3.39(19)	−0.70(19)
SM07	3.21(4)	1.37(15)	−1.84(15)	0.88(18)	−2.33(18)
SM08	3.1(3)	5.19(21)	2.09(21)	5.69(19)	2.59(19)
SM09	3.03(7)	3.32(16)	0.29(17)	3.09(20)	0.06(21)
SM11	2.1(4)	1.95(20)	−0.15(20)	3.14(17)	1.04(17)
SM13	2.92(4)	2.24(21)	−0.68(21)	3.0(19)	0.08(19)
SM14	1.95(3)	1.9(23)	−0.05(23)	1.92(21)	−0.03(21)
SM15	3.07(3)	2.22(21)	−0.85(21)	1.52(17)	−1.55(17)
RMS Error (RMSE)			1.17(6)		1.42(6)
Absolute Unsigned Error (AUE)			0.91(6)		1.05(6)
Mean Error (ME)			−0.32(6)		−0.10(6)