Table 13. Mean Absolute Errors of the Interaction Energies (kcal/mol) for the A24-CHNOF, S66, S66a8, JSCH-2005-CHNOF, S7L, and S30L-CHNOF Sets and of the Folding Enthalpies and Energies (kcal/mol) for the AF6 Set, Calculated at the Reference Geometries Using PM7 and OMx-Dn.

		method
			OM2			OM3
subset	N	PM7	D2	D3	D3T	D2	D3	D3T
A24-CHNOF
overall	21	1.10	0.56	0.56	0.56	0.69	0.67	0.67
overall*a	20	0.64	0.43	0.43	0.43	0.49	0.47	0.46
H-bonded	5	2.66	1.39	1.40	1.40	1.36	1.32	1.32
H-bonded*a	4	0.73	0.97	0.95	0.95	0.52	0.46	0.46
mixed	10	0.49	0.19	0.17	0.17	0.41	0.34	0.34
dispersion	6	0.84	0.47	0.52	0.52	0.61	0.67	0.67
S66
overall	66	0.79	1.02	0.82	0.85	1.05	0.82	0.81
electrostatic	23	0.95	1.91	1.80	1.80	1.99	1.75	1.75
mixed	20	0.71	0.39	0.26	0.27	0.64	0.37	0.39
dispersion	23	0.70	0.68	0.32	0.39	0.45	0.27	0.23
S66a8
overall	528	0.78	0.77	0.60	0.61	0.80	0.62	0.60
electrostatic	184	0.84	1.44	1.34	1.34	1.52	1.33	1.33
mixed	160	0.60	0.32	0.22	0.22	0.48	0.26	0.26
dispersion	184	0.86	0.50	0.20	0.21	0.36	0.22	0.18
JSCH-2005-CHNOF
overall	134	1.93	2.27	1.72	1.81	1.86	1.33	1.37
overall*b	128	1.83	2.07	1.52	1.61	1.62	1.10	1.13
H-bonded base pairs	31	2.62	3.50	3.11	3.05	3.12	2.53	2.47
interstrand base pairs	32	2.46	0.99	0.72	0.72	0.90	0.70	0.70
stacked base pairs	54	1.15	2.11	1.25	1.50	1.32	0.64	0.75
amino acid pairs	17	2.19	2.95	2.51	2.55	3.08	2.56	2.62
amino acid pairs*b	11	1.17	1.01	0.65	0.65	0.96	0.49	0.52
S7L
overall	7	4.91	3.19	2.25	2.38	1.97	0.66	0.79
π–π	5	4.79	4.39	2.05	2.72	2.63	0.29	0.95
S30L-CHNOF
overall	24	15.44	6.69	5.32	5.01	4.90	4.36	3.59
π–π stacking	7	18.54	6.13	3.58	3.04	4.20	5.08	3.17
H-bondedc	8	13.17	6.93	6.95	6.49	5.84	4.49	4.62
charged complexesc	8	21.76	9.55	9.46	8.41	5.71	6.38	4.56
AF6
folding enthalpies	6	1.18	0.20	0.45	0.34	0.79	0.76	1.00
folding energies	6	1.05	0.18	0.44	0.34	0.96	0.93	1.17

^aWithout the HF···HF complex, see text.

^bWithout the complexes of charged amino acids, see text.

^cTwo complexes correspond to both H-bonded and charged complexes subsets; see ref (49).