Table 8 Thermodynamic properties; change in enthalpy (ΔH⁰) and gibbs’ free energy (ΔG⁰) in eV for the C₆H₆ and CH₂O adsorbed systems.

Parameters	Ni-Cu-C₆₀@C₆H₆	Ni-Cu-C₆₀@CH₂O	Ni-Fe-C₆₀@C₆H₆	Ni-Fe-C₆₀@CH₂O	Ni-Zn-C₆₀@C₆H₆	Ni-Zn-C₆₀@CH₂O
^Ɛ0	− 152127.51	− 148924.21	− 141873.71	− 138670.22	− 155905.92	− 152702.08
ƐZPE	12.027	10.776	12.735	10.803	12.599	10.613
Etot	12.871	11.510	13.524	11.510	13.442	11.374
Hcorr	12.898	11.538	13.551	11.538	13.470	11.402
Gcorr	10.286	9.388	11.293	9.497	11.102	9.198
^Ɛ0 + ƐZPE	− 152,115.48	− 148,913.43	− 141,860.97	− 138,659.42	− 155,893.32	− 152,691.47
^Ɛ0 + Etot	− 152,114.64	− 148,912.70	− 141,860.19	− 138,658.71	− 155,892.51	− 152,690.70
^Ɛ0 + Hcorr	− 152,114.61	− 148,912.67	− 141,860.16	− 138658.68	− 155892.45	− 152,690.68
^Ɛ0 + Gcorr	− 152,117.22	− 148,914.82	− 141,862.42	− 138,660.72	− 155,894.82	− 152,692.88
ΔG⁰	− 0.985	− 0.041	− 1.053	− 1.660	− 1.211	− 0.942
ΔH⁰	− 0.724	− 0.552	− 1.606	− 1.078	− 0.729	− 0.506

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