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Calculated Ionization Energy for S3 (Sulfur trimer)

Experimental Ionization Energy is 10.2 ± 0.2 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF             9.028      
density functional BLYP     9.290              
M06-2X   9.808                
PBEPBE             9.343      
wB97X-D   9.995 9.890 9.890 9.902     9.890 9.625 9.634
B97D3 9.580   9.419 9.443 9.453 9.341     9.285 9.307
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2             9.494      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.