Mg HMal	HF/def2-TZVP	B3LYP/def2-TZVP	B3PW91/def2-TZVP	B3PW91/6-311++G(d,p)
R[F > 4σ(F)]	0.016	0.016	0.016	0.016
wR(F)	0.017	0.016	0.016	0.016
χ2	9.094	8.410	8.116	8.712
δρmax (e Å−3)	0.401	0.409	0.407	0.406
δρmin (e Å−3)	−0.324	−0.322	−0.318	−0.315
δρmean (e Å−3)	0.026	0.027	0.026	0.027
d(O1—H1) (Å)	1.183 (4)	1.189 (4)	1.192 (4)	1.195 (4)
d(O2—H1) (Å)	1.224 (4)	1.217 (4)	1.214 (4)	1.211 (4)