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Calculated Ionization Energy for SeS (Selenium monosulfide)

20 09 09 14 00
Experimental Ionization Energy is 9.2 ± 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
composite G3B3 8.521
G4 8.524

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     9.186           9.150       9.110
density functional BLYP     9.022                    
B3LYP                 9.368        
B3LYPultrafine                       8.418  
M06-2X   9.356 9.454                    
PBE1PBE     9.421                    
HSEh1PBE 9.844   9.403 9.425             9.352    
TPSSh     9.353 9.372     9.252       9.310    
wB97X-D   9.390 9.415 9.433   9.400     9.383 9.433 9.330 9.331  
B97D3 9.588   9.220 9.258   9.269   9.205 9.241   9.208 9.216  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     8.764   8.791       8.786        
MP3=FULL     8.892 8.917                  
B2PLYP     9.080               9.140    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 9.072
density functional B3LYP                 9.301
PBEPBE                 9.156
Moller Plesset perturbation MP2                 8.972
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.