Table 6. Binding Energy (Eb) and Counterpoise-Corrected Binding Energy (ECP-b) at Different Levels of Theoriesa.
| EbPBE | EbrevPBE | ECP-bPBE | ECP-brevPBE | ECP-brevPBE-D4 | ED4PBE | ED4revPBE | EnldDRSLL | |
|---|---|---|---|---|---|---|---|---|
| Fe-{010}-fo: | ||||||||
| Benzoco | 4.23 | 3.20 | 0.42 | –0.42 | 3.12 | 2.18 | 3.53 | 2.28 |
| Ni-{010}-fo: | ||||||||
| Benzoco | 4.11 | 3.10 | 0.15 | –0.48 | 3.08 | 2.22 | 3.56 | 3.23 |
a
D4 dispersion energy (ED4) and nonlocal dispersion energy (Enld) calculated as the difference between the binding energy computed at the DRSLL level and revPBE (EnldDRSLL = Eb – EbrevPBE) for the benzocoronene (Benzoco) adsorbed on Fe and Ni-{010}-fo. The energies are reported in eV.