Table 4.

Mean unsigned errors in bond lengths [Å] and bond angles [°] calculated by GHO based on BLYP, mPWPW91, mPW1PW91, and MPW1K.

System			GHO-(H)DFT/6–31G(d)[a]
	A–B[b]	Q–A[b]	B–M[b]	Q–A–B[c]	A–B–M[c]
BLYP
CH3BH2AH2NH2	0.003	0.003	0.011	2.0	2.8
CH3BH2AH2OH	0.005	0.009	0.011	2.1	2.0
CH3BH2A(O)OCH3	0.015	0.019	0.020	2.3	3.6
mPWPW91
CH3BH2AH2NH2	0.013	0.005	0.012	2.3	2.1
CH3BH2AH2OH	0.011	0.009	0.012	1.9	2.8
CH3BH2A(O)OCH3	0.015	0.032	0.017	1.3	3.5
mPW1PW91
CH3BH2AH2NH2	0.015	0.005	0.019	2.8	2.5
CH3BH2AH2OH	0.014	0.008	0.019	2.3	2.6
CH3BH2A(O)OCH3	0.005	0.018	0.017	1.5	3.2
MPW1K
CH3BH2AH2NH2	0.026	0.005	0.027	2.5	2.8
CH3BH2AH2OH	0.021	0.008	0.027	2.3	3.0
CH3BH2A(O)OCH3	0.000	0.017	0.025	1.3	3.7

[a] Scaled by the scaling factors (listed in Table 1) optimized for GHO-B3LYP/6–31G(d).

^[b]in S/bond.

^[c]in degrees/angle.