Answers are grounded in this paper and cite their sources.
-meshes is discussed. Recently introduced basis set incompleteness error corrections make it possible to achieve well-converged correlation energy contributions to the adsorption energies. We show that CCSD(cT) theory predicts the correct order of adsorption energies for the considered adsorption sites. Furthermore, we find that binding of the CO molecule to the top and fcc site is dominated by Hartree-Fock and correlation energy contributions, respectively.
No takes yet. Share an insight, caveat, or question.
Carbone et al. (2024) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: