Table 1.

Comparison of Fitting Accuracy for 10 Distinct Restraining Strengths for the pGM-ind Model^a

model		〈RRMS〉	〈Δμ〉d	〈ΔQxx〉e	〈ΔQyy〉e	〈ΔQzz〉e
1stb	2ndc			SMALL SET
10−5	5 × 10−5	0.1869(0.1230)	0.0742	0.3959	0.2974	0.3771
10−5	10−4	0.1869(0.1230)	0.0743	0.3959	0.2974	0.3771
10−5	5 × 10−4	0.1870(0.1232)	0.0744	0.3960	0.2974	0.3771
10−5	10−3	0.1875(0.1239)	0.0746	0.3961	0.2974	0.3771
5 × 10−5	10−4	0.1869(0.1230)	0.0742	0.3959	0.2974	0.3771
5 × 10−5	5 × 10−4	0.1870(0.1232)	0.0743	0.3960	0.2975	0.3771
5 × 10−5	10−3	0.1875(0.1239)	0.0745	0.3961	0.2975	0.3772
10−4	5 × 10−4	0.1870(0.1232)	0.0742	0.3961	0.2976	0.3772
10−4	10−3	0.1875(0.1239)	0.0744	0.3962	0.2976	0.3772
5 × 10−4	10−3	0.1876(0.1239)	0.0736	0.3965	0.2985	0.3773
				LARGE SET
10−5	5 × 10−5	0.2797(0.2109)	0.1266	0.5014	0.4324	0.4180
10−5	10−4	0.2797(0.2109)	0.1268	0.5015	0.4324	0.4180
10−5	5 × 10−4	0.2800(0.2114)	0.1279	0.5022	0.4323	0.4177
10−5	10−3	0.2806(0.2128)	0.1293	0.5030	0.4323	0.4175
5 × 10−5	10−4	0.2797(0.2109)	0.1265	0.5015	0.4328	0.4180
5 × 10−5	5 × 10−4	0.2799(0.2114)	0.1276	0.5022	0.4328	0.4177
5 × 10−5	10−3	0.2806(0.2128)	0.1291	0.5030	0.4328	0.4175
10−4	5 × 10−4	0.2799(0.2114)	0.1273	0.5022	0.4333	0.4178
10−4	10−3	0.2806(0.2129)	0.1287	0.5031	0.4333	0.4175
5 × 10−4	10−3	0.2807(0.2129)	0.1262	0.5036	0.4383	0.4179

^aStandard deviations are listed in parentheses. The better metrics are shown in bold.

^ba_q restraining strength utilized in the 1^st stage.

^ca_q restraining strength utilized in the 2^nd stage.

^dDipole moment in the unit of Debye.

^eQuadrupole moment along the principal axes in the unit of Debye angstrom.