In TDDFT calculations, functionals like wB97X-D3 and Lc-PBE tend to overestimate vertical absorption and emission energies for anti-B18H22. PBE0 and B3LYP provide more reliable excitation energy values, but an interesting distinction arises in oscillator strengths: for PBE0 and B3LYP, the transition to S₂ exhibits negligible oscillator strength, whereas wB97X-D3 predicts a non-negligible value for this state. This suggests potential differences in how these functionals handle electronic transitions and long-range exchange effects in boron clusters.
I’d appreciate insights from researchers who have encountered similar computational trends or have experience with functionals better suited for balancing accuracy in transition energies and oscillator strengths.