. 2016 Dec 16;121(2):1171–1181. doi: 10.1021/acs.jpcc.6b10363

Table 3. Binding Energies (in kJ/mol) and Relevant O···M Binding Distances (in Å) of CO₂ in M₂(DOBDC) and M₂(DHFUMA) from Theory and Experiment.

	DHFUMA (theory)		DOBDC (theory)		DOBDC (expt)		E_b – E_b^′
metal	E_b	d_O···M	E_b^′	d_O···M^′	E_b^′	d_O···M^′	(theory)
Mg	50.1	2.59/2.60	41.3	2.33	43.5	2.27	8.8
Mn	40.5	2.64/2.75	29.2	2.57	31.7	2.51	11.3
Fe	40.9	2.56/2.76	30.0	2.43	33.2	2.29	10.9
Co	41.1	2.49/2.79	29.3	2.43	33.6	2.23	11.8
Ni	46.1	2.46/2.69	34.8	2.32	38.6	2.29	11.3
Cu	32.0	2.69/2.80	19.9	2.74	22.1	2.86	12.1
Zn	37.6	2.76/2.83	31.3	2.66	26.8	2.43	6.3

Table 3. Binding Energies (in kJ/mol) and Relevant O···M Binding Distances (in Å) of CO2 in M2(DOBDC) and M2(DHFUMA) from Theory and Experiment.