Table 3.

Performance comparison of difference density functionals on the transition state barrier height of the dopamine and levodopa reactions for the simplest model systems. Units in kcal/mol

	Dopamine		Levodopa		Dopamine	Levodopa
	Meta-	Para-	Meta-	Para-	Meta-Para	Meta-Para
HF	58.57	66.19	59.41	62.14	−7.62	−2.74
BP86	34.38	42.97	34.96	39.24	−8.59	−4.29
BLYP	36.94	45.04	37.37	41.29	−8.09	−3.92
TPSSTPSS	36.71	45.25	37.02	41.82	−8.54	−4.80
MP2	40.67	47.57	41.06	45.65	−6.89	−4.60
SVWN5	27.55	36.36	28.01	33.05	−8.81	−5.05
VSXC	27.40	31.19	24.99	35.94	−3.79	−10.94
B3LYP	42.18	50.18	42.70	46.49	−8.00	−3.79
B3PW91	41.31	49.79	42.04	46.00	−8.48	−3.96
B972	42.79	50.97	43.57	47.37	−8.18	−3.79
O3LYP	43.91	52.11	44.90	48.14	−8.20	−3.24
BMK	43.39	51.02	44.02	47.57	−7.63	−3.55
BHandHLYP	48.49	56.29	49.11	52.45	−7.80	−3.34
M062X	43.46	50.65	43.66	48.43	−7.20	−4.76
tHCTHhyb	38.95	47.21	39.55	43.86	−8.26	−4.32
X3LYP	42.06	49.97	42.55	46.38	−7.91	−3.83
CAM-B3LYP	45.33	53.30	45.94	49.56	−7.98	−3.62
B2PLYP	41.21	57.95	41.59	45.73	−16.74	−4.14
mPW2PLYP	41.75	49.25	42.13	46.27	−7.51	−4.14
LC-wPBE	47.48	55.75	48.42	51.99	−8.27	−3.57
HSE2PBE	40.34	48.57	41.00	45.03	−8.23	−4.04
B1LYP	43.68	51.58	44.20	47.87	−7.90	−3.67
wB97X	44.53	52.04	45.25	48.88	−7.51	−3.62
wB97XD	42.03	49.68	42.64	47.13	−7.64	−4.49
LC-BLYP	48.13	56.20	48.89	52.30	−8.07	−3.41