structures and symmetries.
Relative energies (kcal/mol) for neutral isomers. The relative triples contributions to the CCSD(T) method is listed as (T).
Estimated large basis set CCSD(T) relative energies (kcal/mol) using Eq. (1). was estimated using as the small basis set and CCSD(T)/cc-pVTZ-PP was estimated using cc-pVDZ-PP as the small basis set.
Relative energies (kcal/mol) and vertical ionization potential (vIP measured in eV) for calculations.
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