Table 5. Dispersion-Corrected Binding Energies (Eb), in eV, at Different Levels of Theory Using PW (See SI for Details) and LCAO Methods of Napthalene (Napht) on {010}-fo, Fe-{010}-fo, and Ni-{010}-fo.
EbPBE-D4/PW | EbPBE-D4/CP-DZP | |
---|---|---|
Napht ({010}-fo) | 1.31 | 1.14 |
Napht (Fe-{010}-fo) | 1.55 | 1.46 |
Napht (Ni-{010}-fo) | 1.15 | 1.17 |