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Calculated Electron Affininty for BO2 (Boron dioxide)

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Experimental Electron Affinity is 4.32 ± 0.19 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 G2 4.593
G3 4.548
G4 4.460
CBS-Q 4.572

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 daug-cc-pVTZ
hartree fock HF -3.741 1.812 1.812 2.619 2.513 2.513 3.121 2.683 2.683 2.503   3.002 2.522 2.857 2.976 10.176 3.049 3.044
density functional LSDA -1.107 3.554 3.554 4.230 4.095 4.095 4.951 4.473 4.473 4.122     4.177 4.681   4.935    
BLYP   2.530 2.530 3.203 3.070 3.070 4.398 3.458 3.458 3.087     3.172 3.693        
B1B95 -1.858 2.747 2.747 3.423 3.440 3.325 4.075 3.585 3.585 3.330     3.372 3.914   4.177    
B3LYP -1.849 2.859 2.859 3.564 3.439 3.439 4.296 3.771 3.771 3.451   4.166 3.508 3.994   4.277 4.272  
B3LYPultrafine         3.439                       4.272  
B3PW91   2.969 2.969 3.650 3.520 3.520 4.270 3.808 3.808 3.521     3.572 3.998        
mPW1PW91 -1.794 2.991 2.957 3.639 3.542 3.542 4.290 3.816 3.786 3.508     3.594 4.005   4.238    
M06-2X     3.194                              
PBEPBE   2.757     3.260 3.260 4.130 3.598 3.598 3.267     3.353 3.810        
PBE1PBE         3.475                          
TPSSh         3.319   4.087     3.313       3.796        
wB97X-D     3.015   3.619   4.385   3.886     4.231 4.385 4.079     4.325  
B97D3   2.773     3.264   4.088   3.582   4.059 3.942   3.776     4.052  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   2.877 2.877 3.776 3.906 3.906 4.752 4.129 4.129     4.559 3.918 4.628   4.887    
MP2=FULL -2.703 2.878     3.911 3.911 4.757 4.137 4.137       3.923     4.889    
MP3         3.569                          
MP3=FULL         3.572   4.318                      
MP4         3.610                 4.352        
B2PLYP                           4.089        
Configuration interaction CID         3.422                          
CISD         3.348                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.158     3.250 3.250   3.461                    
QCISD(T)         3.315                          
Coupled Cluster CCSD         3.350                          
CCSD(T)         3.310                          
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 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 2.939 2.868 2.955 2.935 2.933 2.935     2.963
density functional B3LYP 3.958 3.829 3.981 3.915 4.032 4.020     4.140
PBEPBE                 3.957
Moller Plesset perturbation MP2 4.275 4.349 4.340 4.451 4.323 4.325     4.784
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.