Table 2.

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

N-H BDE	NH1	NH2	NH3	NH4	NH5	NH6	NH7	NH8	NH9	absolute values		relative valuesc
										MUEb	MaxAEb	MUEb	MaxAEb
M06-2X	2.6	1.0	2.6	0.1	−0.4	−2.9	1.1	−0.2	0.1	1.2	2.9	1.4	2.6
M05-2X	1.9	0.1	1.9	−0.8	−0.1	−2.6	0.2	−0.8	−0.3	1.0	2.6	1.1	2.4
M06	−0.8	−2.5	0.2	−3.8	−2.5	−4.9	−2.4	−4.6	−4.1	2.9	4.9	3.2	4.5
M05	−2.3	−4.0	−1.4	−5.1	−3.6	−5.7	−4.6	−5.6	−5.1	4.1	5.7	4.6	5.2
BMK	0.5	−1.3	0.6	−2.4	−1.8	−4.0	−1.7	−2.5	−2.1	1.9	4.0	2.1	3.7
MPW1B95	0.2	−1.8	−0.3	−3.1	−2.5	−4.7	−1.9	−3.3	−3.0	2.3	4.7	2.5	4.3
B1B95	−0.5	−2.4	−1.1	−3.8	−3.3	−5.5	−2.7	−4.0	−3.9	3.0	5.5	3.3	5.0
B98	−2.0	−3.9	−1.6	−5.5	−4.9	−6.9	−4.4	−6.1	−5.4	4.5	6.9	5.0	6.3
B97-2	−2.2	−4.2	−2.4	−5.8	−5.1	−7.1	−4.7	−6.2	−6.3	4.9	7.1	5.4	6.5
LC-wPBE	−1.0	−2.8	−0.3	−2.5	−3.0	−5.4	−3.0	−2.4	−1.4	2.4	5.4	2.7	5.0
B3LYP	−1.8	−3.8	−1.6	−5.3	−4.7	−6.7	−4.3	−5.9	−5.4	4.4	6.7	4.9	6.1
cam-B3LYP	−0.2	−2.0	0.4	−2.7	−2.5	−4.8	−2.4	−3.0	−2.1	2.2	4.8	2.5	4.3
B2PLYP	−2.2	−3.7	0.2	−4.7	−2.1	−5.2	−4.4	−5.0	−3.5	3.5	5.2	3.8	4.7
MPWB1 K	0.6	−1.3	0.7	−2.2	−1.5	−4.1	−1.4	−2.3	−1.8	1.8	4.1	2.0	3.7
BB1 K	0.2	−1.8	0.2	−2.8	−2.1	−4.6	−1.9	−2.9	−2.5	2.1	4.6	2.3	4.2
BB95	−2.8	−4.8	−4.5	−7.2	−6.8	−8.4	−5.3	−7.6	−7.6	6.1	8.4	6.8	7.6
M08-HX	3.7	1.8	3.1	1.1	0.5	−1.4	2.1	1.3	1.1	1.8	3.7	2.0	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 N−H substances; the relative values of MaxAE were calculated from it and its corresponding value for BDE of N−H substances.