. 2017 Apr 24;121(21):4139–4151. doi: 10.1021/acs.jpca.7b00076

Table 2. Experimental and Calculated^a Lattice Constants and Metal–Oxygen Distances for Mg₂(dobdc) with PBE, optB88-vdW, optB86b-vdW, vdW-DF2, rev-vdW-DF2, PBE-D2, PBE-D3, PBE-D3 BJ, and M06-L.

	lattice constant (Å)		Mg–O distance (Å)
method	a	c	apical	basal
exp (ND at 20 K)⁸⁹	25.921(2)	6.8625(8)	2.08	2.01
PBE³³	26.07	6.93	2.02	2.04
optB88-vdW	26.03	6.91	2.03	2.04
optB86b-vdW	26.01	6.90	2.02	2.03
vdW-DF2	26.21	6.95	2.04	2.05
rev-vdW-DF2	26.01	6.91	2.02	2.03
PBE-D2	26.01	6.88	2.01	2.03
PBE-D3	26.04	6.92	2.02	2.04
PBE-D3 BJ	26.03	6.91	2.02	2.04
M06-L	25.78	6.83	1.99	2.01

The primitive cell used for the calculations was converted to a conventional cell to compare with experiment. The basal Mg–O bond distances are the average of all four basal Mg–O bonds.

Table 2. Experimental and Calculateda Lattice Constants and Metal–Oxygen Distances for Mg2(dobdc) with PBE, optB88-vdW, optB86b-vdW, vdW-DF2, rev-vdW-DF2, PBE-D2, PBE-D3, PBE-D3 BJ, and M06-L.

Table 2. Experimental and Calculated^a Lattice Constants and Metal–Oxygen Distances for Mg₂(dobdc) with PBE, optB88-vdW, optB86b-vdW, vdW-DF2, rev-vdW-DF2, PBE-D2, PBE-D3, PBE-D3 BJ, and M06-L.