Table 3.

Absolute (in kcal mol⁻¹)^a and relative (in %) deviation of O−H BDEs from experimental values.

O-H BDE	OH1	OH2	OH3	OH4	OH5	OH6	OH7	OH8	OH9	OH10	absolute values		relative valuesc
											MUEb	MaxAEb	MUEb	MaxAEb
M06-2X	−2.2	1.8	0.0	−0.1	−0.7	3.1	0.3	−1.7	1.2	−0.6	1.2	3.3	1.4	4.0
M05-2X	−2.6	1.8	−0.4	−0.5	−1.1	2.9	0.0	−2.8	0.8	−1.4	1.4	3.2	1.7	3.9
M06	−6.8	−2.4	−4.2	−4.6	−5.1	−0.7	−4.0	−6.4	−3.8	−5.4	4.2	6.7	5.1	7.4
M05	−8.8	−4.9	−6.3	−6.8	−7.3	−3.2	−6.3	−9.1	−5.7	−8.1	6.6	9.1	7.9	10.8
BMK	−5.7	−2.0	−3.9	−4.2	−4.7	−0.9	−3.8	−5.5	−2.7	−4.5	3.7	5.7	4.4	6.3
MPW1B95	−5.4	−1.1	−3.0	−3.3	−3.8	−0.3	−2.8	−4.7	−2.3	−3.9	3.0	5.4	3.6	5.9
B1B95	−6.2	−2.0	−3.8	−4.1	−4.7	−1.3	−3.6	−5.5	−3.1	−4.7	3.8	6.1	4.6	6.8
B98	−7.9	−4.0	−5.7	−6.2	−6.6	−3.2	−5.7	−7.5	−5.0	−6.7	5.8	7.9	7.0	8.8
B97-2	−8.4	−4.5	−6.2	−6.7	−7.2	−3.9	−6.1	−7.9	−5.2	−7.1	6.3	8.3	7.5	9.2
LC-ωPBE	−7.4	−3.1	−4.8	−5.0	−5.6	−1.5	−4.3	−7.9	−3.5	−6.5	4.8	7.8	5.9	9.3
B3LYP	−7.8	−3.7	−5.5	−6.0	−6.5	−2.5	−5.5	−7.3	−4.9	−6.6	5.6	7.9	6.8	8.7
cam-B3LYP	−6.0	−1.5	−3.6	−3.9	−4.4	0.0	−3.4	−5.8	−2.6	−4.7	3.6	5.9	4.3	6.6
B2PLYP	−14.3	−9.3	−11.0	−11.3	−11.8	−6.7	−10.7	−14.0	−10.8	−13.0	11.3	14.4	13.6	15.9
MPWB1 K	−4.6	0.0	−2.0	−2.2	−2.8	1.1	−1.7	−4.0	−1.4	−3.1	2.3	4.6	2.7	5.1
BB1 K	−5.2	−0.6	−2.6	−2.8	−3.4	0.4	−2.3	−4.6	−1.9	−3.6	2.7	5.1	3.2	5.7
BB95	−9.4	−5.8	−7.4	−8.0	−8.5	−5.9	−7.5	−8.4	−7.0	−8.1	7.5	9.4	9.1	10.4
M08-HX	−1.6	2.2	0.6	0.4	−0.1	3.2	0.8	−1.2	1.7	0.0	1.3	3.4	1.5	4.1

^aAll tested substance geometries were pre-optimized with B3LYP/6-31G(d) functional, then were calculated single-point energy using 6-311 + G(3df,2p) basis set.

^bMUE (mean unsigned error) = mean absolute deviation; MaxAE = max absolute error.

^cThe relative values of MUEs were calculated from it and the average of BDE values of all O−H substances; the relative values of MaxAE were calculated from it and its corresponding value for BDE of O−H substance.