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Calculated Ionization Energy for SO3 (Sulfur trioxide)

Experimental Ionization Energy is 12.8 ± 0.04 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.
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Ionization Energies in eV
Methods with predefined basis sets
composite CBS-Q 13.117

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 10.467 13.541 12.814   13.054 13.054 13.109 13.048 13.048 12.918   13.071 13.012 12.913 13.041 13.066 13.071
density functional LSDA 7.810 12.294 12.384 12.857 12.757 12.757 12.981 12.942 12.942 12.711       12.591 12.946 12.905  
BLYP   11.270 11.394 11.842 11.787 11.787 12.069 11.978 11.978 11.730       11.619 11.990    
B1B95 8.484     13.316                          
B3LYP 8.134   12.098 12.903 12.430               12.646   12.586    
B3PW91 8.222   12.222 13.003                          
mPW1PW91 8.366 12.558   13.067                          
M06-2X     12.685                            
PBEPBE   11.514 11.620 12.030 11.942 11.942 12.172 12.101 12.101 11.889     12.160   12.103    
HSEh1PBE   12.549                              
TPSSh         12.218   12.390     12.148         12.332    
wB97X-D                                 12.761
B97D3   11.616     11.988   12.191   12.138   12.234       12.116   12.189
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 5.078   11.705 11.452 12.430 12.430 12.646 12.490 12.490 12.696   12.548 12.977 12.176 12.844 12.629  
MP2=FULL         12.438 12.438 12.652 12.500 12.500         12.182      
MP3         12.938                        
MP3=FULL         12.943   13.090                    
MP4         12.090                   12.508    
Configuration interaction CID         13.048                        
CISD         12.950                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         12.430 12.430 12.600 12.463 12.463           12.811    
Coupled Cluster CCD         12.908                        
CCSD         12.531                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           13.043   13.022    
density functional B3LYP         13.018   12.986   13.121 13.106
Moller Plesset perturbation MP2         11.301 12.496 11.393 12.474 11.538 11.685
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.