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XVII.C.1.

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.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 12.747
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 10.467 13.541 12.814 13.958 13.054 13.054 13.109 13.048 13.048 12.918 13.071 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  
SVWN   12.294     12.757   12.981                
BLYP 6.979 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 4.980 12.351 13.316 12.469 12.659 12.834 12.787 12.787 12.576   12.521 12.576 12.566  
B3LYP 8.134 11.352 12.098 12.903 12.430 12.430 12.650 12.580 12.580 12.361 12.624 12.269 12.586 12.577 12.655
B3LYPultrafine         12.430                    
B3PW91 8.222 11.830 12.222 13.003 12.484 12.484 12.647 12.610 12.610 12.412   12.337 12.590    
mPW1PW91 8.366 12.558 12.269 13.067 12.490 12.490 12.653 12.603 12.647 12.458   12.344 12.585    
M06-2X         12.919                    
PBEPBE 7.140 11.514 11.620 12.030 11.942 11.942 12.172 12.101 12.101 11.889     12.103    
PBE1PBE         12.488                    
HSEh1PBE         12.661                    
TPSSh             12.390                
Moller Plesset perturbation MP2 5.078 13.415 11.705 11.452 12.430 12.430 12.646   12.490 12.696 12.548 12.176 12.844 12.629  
MP2=FULL   13.272     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    
B2PLYP         13.710               17.207    
Configuration interaction CID         13.048                    
CISD         12.950                    
Quadratic configuration interaction QCISD         12.430 12.430 12.600 12.463 12.463       12.811    
Coupled Cluster CCD         12.908                    
CCSD         12.531                    
CCSD(T)         12.205                    

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 14.053 13.043 13.989 13.022 14.141 14.083
density functional B3LYP 13.018 12.522 12.986 12.489 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.