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. 2021 Mar 30;125(13):2770–2781. doi: 10.1021/acs.jpca.1c02326

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