Table 2. Binding energies for the chain model with one mmen-amine and five en-amines per unit cell. The PBE functional was used.

Metal	+U (eV)	ΔE (kJ mol–1)	ZPE (kJ mol–1)	Thermal correction (kJ mol–1)	ΔE + ZPE (kJ mol–1)	ΔH (kJ mol–1)
Mg	0.0	86.1	–8.9	3.8	77.2	81.1
Mn	3.8	73.8	–8.9	3.7	64.9	68.6
Fe	4.0	69.6	–8.2	3.7	61.4	65.1
Co	3.3	53.5	–7.8	3.5	45.7	49.2
Ni	6.4	48.3	–7.3	3.4	40.9	44.3
Zn	0.0	68.4	–8.5	3.6	59.9	63.5