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Calculated Electron Affininty for HCO (Formyl radical)

Experimental Electron Affinity is 0.313 ± 0.005 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.
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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 0.434
G3 0.406
G4 0.427
CBS-Q 0.386

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -5.856 -1.553 -1.553 -1.150 -1.427 -1.437 -0.758 -1.184 -1.201 -1.496 -0.831 -0.909 -0.962 -1.322 -1.093 -0.978 -0.749 -0.802 -0.811
ROHF   -1.456 -1.456   -1.297 -1.304 -0.673 -1.045           -1.177 -0.940        
density functional LSDA -4.648 -0.417 -0.417 0.017 -0.086 -0.097 0.892 0.379 0.355 -0.089       0.096 0.503   0.971    
BLYP -4.932 -1.003 -1.003 -0.590 -0.704 -0.724 0.316 -0.145 -0.186 -0.717       -0.481 -0.112   0.405    
B1B95 -4.897 -0.988 -0.988 -0.607 -0.668 -0.783 0.094 -0.423 -0.397 -0.757       -0.589 -0.198   0.225    
B3LYP -4.751 -0.816 -0.816 -0.396 -0.541 -0.556 0.381 -0.078 -0.132 -0.562 0.339 0.174 0.144 -0.368 -0.017 0.137 0.442 0.408 0.410
B3LYPultrafine         -0.541   0.381               -0.017     0.408  
B3PW91 -4.764 -0.752 -0.752 -0.372 -0.525 -0.539 0.288 -0.165 -0.188 -0.555       -0.382 -0.071   0.341    
mPW1PW91 -4.800 -0.769 -0.793 -0.413 -0.554 -0.567 0.258 -0.211 -0.254 -0.610       -0.416 -0.112   0.284    
M06-2X     -0.731   -0.473                            
PBEPBE -4.951 -0.895 -0.895 -0.509 -0.639 -0.657 0.310 -0.175 -0.217 -0.658 0.274   0.052 -0.454 -0.102   0.396 0.371  
PBEPBEultrafine         -0.639                            
PBE1PBE         -0.622                            
HSEh1PBE   -0.851     -0.625   0.211               -0.159        
TPSSh         -0.584   0.219     -0.620         -0.142        
wB97X-D     -0.764   -0.516   0.313   -0.188     0.111   0.313 -0.069     0.297  
B97D3   -0.733     -0.513   0.364   -0.050   0.329       0.001     0.420  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   -1.400 -1.400 -0.879 -1.050 -1.009 -0.077 -0.710 -0.640 -0.873   -0.286 -0.101 -0.812 -0.282   0.134 0.211  
MP2=FULL   -1.400     -1.055 -1.017 -0.083 -0.712 -0.644         -0.817     0.130    
MP3         -0.922   0.194                        
MP3=FULL         -0.928   -0.026                        
MP4         -0.954                   -0.171        
B2PLYP         -0.790   0.144               -0.193        
B2PLYP=FULL   -1.118     -0.792   0.143                        
B2PLYP=FULLultrafine         -0.888                            
Configuration interaction CID         -1.025     -0.739                      
CISD         -1.048                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.451     -0.961 -0.920 -0.046 -0.626 -0.557         -0.714 -0.225        
QCISD(T)         -0.945     -0.590                      
Coupled Cluster CCD         -0.915     -0.601           -0.681          
CCSD         -0.943                            
CCSD(T)         -0.938 -0.900 0.001 -0.588           -0.687 -0.175   0.239 0.285  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities 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         -0.677 -1.024 -0.630 -0.950 -0.832 -0.829
density functional B3LYP         0.112 -0.128 0.269 0.076 -0.066 -0.071
Moller Plesset perturbation MP2         -0.259 -0.568 -0.149 -0.409 -0.436 -0.431
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.