Table 3. Binding energies for the chain model with only one mmen-amine per unit cell. No en-amines were included. 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	88.3	–8.8	3.7	79.5	83.1
Mn	3.8	78.4	–9.7	3.4	68.7	72.1
Fe	4.0	70.1	–7.7	3.4	62.3	65.7
Co	3.3	62.5	–7.4	3.3	55.1	58.4
Ni	6.4	51.0	–7.6	3.3	43.4	46.7
Zn	0.0	65.9	–8.4	3.3	57.5	60.8