return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for SO3 (Sulfur trioxide)

18 06 04 13 53
Experimental Electron Affinity is 1.9 ± 0.1 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
composite G4 -188469.105

Electron Affinities 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -0.849 2.947 1.385 4.237 1.808 1.808 2.235 1.949 1.949 1.405   2.146 1.696 1.751 1.821 2.249 1.988 1.905 1.985
density functional LSDA -2.607 2.344 1.459 3.659 2.230 2.230 2.975 2.520 2.520 1.917     2.033 2.427   2.982      
BLYP -2.978 1.702 0.879 3.012 1.675 1.675 2.527 1.992 1.992 1.371     1.486 1.902          
B1B95 -2.189   1.343 3.782 1.982 1.982 2.617 2.223 2.223 1.632     1.831 2.073   2.629 2.410    
B3LYP -2.263 2.287 1.311 3.576   2.015 2.729 2.276 2.276 1.677   2.557 1.841 2.157 2.297 2.741 2.529 2.454  
B3LYPultrafine         2.015                       2.529    
B3PW91 -2.226 2.379 1.367 3.616 2.003 2.003 2.615 2.233 2.233 1.667     1.849 2.100          
mPW1PW91 -2.116 2.449 1.401 3.682 2.015 2.015 2.626 2.238 2.238 1.678     1.861 2.094          
M06-2X     1.498               2.260                
PBEPBE -2.936 1.851 0.992 3.114 1.714 1.714 2.480 1.994 1.994 1.422     1.540 1.894          
TPSSh         1.890   2.532     1.571       2.004          
wB97X-D     1.357   1.990   2.600   2.200     2.420 2.409 2.043     2.352    
B97D3   1.989     1.769   2.477   2.035   2.165 2.285   1.903     2.279   2.276
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.318 0.982 0.260 2.371 1.329 1.329 2.040 1.428 1.428 1.193   1.769 1.012 1.582 1.843 2.140   2.047  
MP2=FULL -4.326 0.978 0.256 2.366 0.809 1.318 2.029 1.428 1.428 1.195     1.003 1.561 1.842   2.053 2.040  
MP3         1.670                            
MP3=FULL         1.657   2.267                        
MP4         1.347                            
B2PLYP                           1.903          
B2PLYP=FULLultrafine         1.726               1.502 1.896          
Configuration interaction CID   2.082 0.856 3.464 1.704     1.794                      
CISD   2.037 0.842 3.418 1.699     1.789                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD     0.673 3.147 1.652 1.652 2.340 1.748 1.748 1.482     1.374 1.857          
QCISD(T)         1.530               1.239 1.769          
Coupled Cluster CCD   1.838 0.704 3.239 1.653 1.653 2.285 1.743 1.743 1.464     1.378 1.843     2.263    
CCSD         1.666                            
CCSD(T)         1.538               1.247 1.775   2.394      
CCSD(T)=FULL         1.526                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities 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 4.755 2.183 4.668 2.147 4.514 4.317     1.728
density functional B3LYP 4.198 2.508 4.133 2.496 3.913 3.765     2.173
PBEPBE                 1.927
Moller Plesset perturbation MP2 2.934 1.779 2.925 1.792 2.700 2.597     1.643
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.