Table 4.

Average unsigned hydrogen bond interaction energy, conformational energy, and reaction barrier height errors for HF, MP2, and LSDA methods.^a

Hydrogen Bond Interaction Energy
Method	3-21G*	3-21+G*	6-31G*	6-31+G*	6-31++G*	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
HF	1.13	1.60	0.91	1.07	1.08	1.56	1.77	1.68	1.73
MP2	0.85	1.14	0.49	0.29	0.28	1.29	0.42	0.25	0.30
SVWN5	9.68	10.24	6.48	6.20	6.21	5.49	5.76	6.04	5.97
SPL	9.66	10.24	6.48	6.21	6.21	5.48	5.76	6.04	5.97
c-SVWN5	7.99	8.66	5.13	4.85	4.85	9.90	10.06	10.26	10.18
Conformational Energy
Method	3-21G*	3-21+G*	6-31G*	6-31+G*	6-31++G*	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
HF	27.6	38.7	24.2	22.1	22.2	27.7	20.3	22.0	21.0
MP2	30.8	21.7	18.8	16.8	15.5	19.8	7.4	6.8	8.9
SVWN5	51.9	39.1	19.5	15.6	15.4	17.1	9.9	8.8	11.6
SPL	52.1	39.3	19.7	15.6	15.5	17.4	10.1	8.9	11.6
c-SVWN5	51.2	34.4	17.4	17.0	17.0	17.8	10.2	10.0	15.6
Smnone Reaction Radical Barrier Height
Method	3-21G*	3-21+G*	6-31G*	6-31+G*	6-31++G*	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
HF	10.79	10.78	12.49	12.84	12.78	11.49	12.51	12.08	13.10
MP2	6.70	5.66	6.53	6.63	6.45	3.46	3.35	2.98	3.14
SVWN5	21.95	19.83	17.73	16.70	16.73	19.31	17.65	18.16	17.12
SPL	21.94	19.75	17.71	16.75	16.79	19.26	17.61	18.20	17.26
c-SVWN5	18.82	16.38	14.18	14.18	13.23	16.05	14.18	14.70	13.46
Large Reaction Singlet Barrier Height
Method	3-21G*	3-21+G*	6-31G*	6-31+G*	6-31++G*	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
HF	7.79	8.69	13.93	13.89	13.89	13.73	14.32	13.39	14.39
MP2	5.68	5.41	5.18	5.28	7.07	7.71	8.80
SVWN5	19.86	17.81	12.61	12.04	12.08	12.01	11.83	12.54	12.21
SPL	19.82	17.78	12.59	12.02	12.05	11.99	11.75	12.49	11.83
c-SVWN5	14.11	13.25	13.01	11.31	11.35	11.22	11.93	11.74	12.33

^anone values in kcal/mol.