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I’m currently utilizing the ORCA software for my computations, applying the PBE0 functional combined with the def2-SVPD basis set and incorporating the RIJCOSX approximation. For the auxiliary...
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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...
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