Table 8.

Performance of the “top fifteen” functionals along with the aug-cc-pVDZ basis set.

	HOF	IP	EA	H-bond	Freq	Length	Angle	Conf E	SRBH	LSBH
B98	18.38	4.90	3.42	0.40	73.9	0.0114	1.24	9.85	4.98	4.68
B1B95	14.13	4.53	4.54	1.13	88.3	0.0093	1.20	8.06	3.72	4.67
TPSS1KCIS	8.35	5.30	4.64	0.55	68.5	0.0109	1.21	11.70	5.48	5.58
PBE1PBE	8.82	5.27	4.66	0.56	86.5	0.0104	1.17	10.71	5.17	5.92
B3LYP	18.66	5.28	3.78	0.63	70.5	0.0111	1.22	12.34	5.37	4.12
PBE1KCIS	11.63	4.84	3.79	0.37	82.2	0.0109	1.54	11.84	6.37	4.71
TPSSTPSS	8.72	5.53	4.49	0.57	50.9	0.0159	1.23	8.99	8.61	8.02
TPSSKCIS	8.31	5.96	4.13	0.55	52.1	0.0157	1.25	9.58	7.51	7.64
B3PW91	12.02	5.42	4.08	1.09	77.6	0.0104	1.15	11.80	4.96	5.52
MPWPW91	8.58	5.36	4.03	0.69	51.1	0.0177	1.27	11.17	8.85	8.77
MPWPBE	8.91	5.27	3.89	0.72	50.9	0.0180	1.27	11.29	8.92	8.85
MPW1KCIS	12.57	4.78	3.58	0.76	70.9	0.0121	1.58	12.64	7.00	5.92
BB95	9.94	5.00	3.85	1.58	52.6	0.0179	1.31	8.98	8.62	8.50
B1LYP	34.07	5.93	4.63	0.68	77.6	0.0092	1.20	12.61	4.15	3.19
BB1K	2.129	6.50	5.94	0.93	119.3	0.0107	1.23	8.31	1.69	4.54
Lowest Err.	PW91LYP	B1B95	B98	PBEKCIS	G96LYP	B1LYP	cSVWN5	B1B95	BB1K	B1LYP
Value	8.24	4.53	3.43	0.32	48	0.009	1.25	8.1	1.69	3.19
Highest Err.	SPL	cSVWN5	B3P86	cSVWN5	BB1K	BLYP	BLYP	VSXC	SPL	SPL
Value	128.62	19.06	13.99	10.26	119	0.029	1.6	51.5	18.2	12.54
Avg. Error	16.23	5.77	4.77	1.00	62.2	0.016	1.30	12.33	7.84	7.15

Notes: Errors given in the following units: bond length (Å), bond angle (degrees), frequency (cm⁻¹), ionization potential (kcal/mol), electron affinity (kcal/mol), heat of formation (kcal/mol), hydrogen-bond interaction energy (kcal/mol), conformational energy (percent error), reaction barrier height (kcal/mol). Average errors include none 37 density functionals considered in this work.