Table 1:

Average relative error and average absolute error from the ensemble average polar solvation energy, $\langle \Delta {\mathrm{G}}_{\text{polar}}^{\text{solv}}\rangle$, of that from the optimized crystal and energy minimized structures.

Minimization Environment	Dielectric distribution model
	TRAD-1	GAUSS-1	GAUSS-2	GAUSS-4	GAUSS-8
Crystal Structure *	5.59% a (90.90) b	19.34% (338.14)	10.35% (180.00)	5.31% (94.06)	18.09% (312.99)
In Vacuo	15.26% (262.13)	10.55% (179.48)	5.13% (85.01)	11.52% (206.69)	25.76% (449.86)
GBIS	5.14 % (85.71)	24.82 % (432.90)	14.41% (248.53)	5.16% (92.97)	14.50% (250.07)
Explicit Water (TIP3P)	6.21% (101.12)	20.07% (348.26)	10.16% (174.61)	5.30% (92.72)	18.18% (315.74)

^*After optimizing the added hydrogens while restraining the heavy atoms in the crystal structure with a force constant of 1e6 KJ mol⁻¹nm⁻².

^aMean relative unsigned error

^bIn the parentheses, average absolute error (in kcal mol⁻¹).