Table 3.

Comparison between molecular mechanical models and QM data for the six individual subsets^*

Model	MainChain			Charged			Aromatic			Nonpolar			Polar			Mixed
	MaxE	AUE	RMSE	MaxE	AUE	RMSE	MaxE	AUE	RMSE	MaxE	AUE	RMSE	MaxE	AUE	RMSE	MaxE	AUE	RMSE
AA	0.77	0.17	0.24	2.21	0.56	0.83	3.20	2.25	2.33	2.14	0.23	0.47	2.01	0.72	0.89	6.71	1.59	2.07
AL	0.75	0.17	0.23	2.20	0.55	0.83	3.20	2.25	2.33	2.14	0.23	0.47	2.01	0.74	0.91	4.99	1.45	1.76
AE	0.82	0.19	0.28	2.05	0.46	0.74	3.23	2.24	2.32	2.12	0.23	0.47	1.96	0.76	0.94	5.76	1.40	1.71
AT	0.74	0.16	0.22	2.19	0.55	0.82	3.20	2.24	2.32	2.14	0.23	0.47	2.01	0.73	0.91	5.10	1.37	1.69
BA	1.43	0.49	0.65	1.10	0.33	0.43	3.21	2.17	2.26	2.08	0.24	0.47	1.74	0.61	0.78	7.35	1.68	2.28
BL	3.09	1.42	1.87	1.14	0.31	0.43	3.21	2.17	2.26	2.09	0.23	0.47	1.75	0.64	0.80	5.20	1.45	1.81
BE	3.02	1.38	1.83	1.14	0.31	0.42	3.23	2.18	2.27	2.09	0.23	0.47	1.77	0.66	0.83	5.80	1.38	1.73
BT	3.12	1.43	1.88	1.13	0.31	0.43	3.21	2.17	2.26	2.10	0.23	0.47	1.75	0.63	0.79	5.24	1.41	1.84
CA	3.57	1.38	1.78	2.04	0.91	1.00	3.23	2.04	2.14	1.99	0.24	0.47	2.38	0.63	0.82	8.38	1.92	2.80
CL	3.35	1.32	1.69	1.78	0.82	0.90	3.23	2.04	2.14	2.01	0.24	0.47	2.16	0.63	0.79	6.70	1.52	2.14
CE	3.27	1.31	1.68	1.86	0.85	0.93	3.23	2.04	2.15	2.01	0.24	0.47	2.12	0.62	0.79	6.35	1.62	2.25
CT	3.34	1.30	1.68	1.75	0.81	0.89	3.23	2.03	2.14	2.01	0.24	0.47	2.12	0.61	0.78	6.65	1.56	2.21
F94	3.10	0.41	0.80	5.80	1.13	1.84	4.13	2.71	2.81	2.08	0.24	0.46	2.57	0.94	1.16	12.50	3.36	4.86
F03	1.52	0.68	0.88	3.95	0.92	1.24	3.63	2.60	2.68	2.11	0.23	0.46	2.68	0.79	1.01	12.40	3.13	4.49

^*The reference QM data are the BSSE-corrected MP2/aug-cc-pVTZ energies. MaxE: maximum error; AUE: average unsigned error; RMSE: root-mean-square error. All energies are in kcal/mol.