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Calculated Electron Affininty for C2H5 (Ethyl radical)

18 06 04 13 53
Experimental Electron Affinity is -0.26 ± 0.089 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 -0.143
G3 -0.216
G3B3 -0.204
CBS-Q -0.219

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 -6.392 -2.735 -2.735 -2.663 -2.520 -2.517 -1.801 -2.146 -2.155 -2.482   -1.951 -2.227 -2.020 -1.908 -1.714 -1.740 -1.739 -1.732
density functional LSDA -4.688 -0.908 -0.908 -0.750 -0.595 -0.570 0.415 -0.053 -0.048 -0.500   0.203 -0.226 0.128   0.531 0.541    
BLYP -4.988 -1.634 -1.634 -1.496 -1.363 -1.342 -0.288 -0.816 -0.810 -1.277   -0.549 -0.985 -0.645          
B1B95 -5.017 -1.601 -1.601 -1.491 -1.312 -1.508 -0.447 -1.062 -0.865 -1.233   -0.644 -0.987 -0.709   -0.347 -0.352    
B3LYP -4.942 -1.537 -1.537 -1.415 -1.268 -1.251 -0.300 -0.766 -0.764 -1.189   -0.516 -0.914 -0.601 -0.460 -0.195 -0.198 -0.186  
B3LYPultrafine         -1.268               -0.914 -0.600   -0.195 -0.198    
B3PW91 -5.011 -1.510 -1.510 -1.415 -1.260 -1.241 -0.400 -0.804 -0.802 -1.186   -0.583 -0.934 -0.653          
mPW1PW91 -5.088 -1.571 -1.571 -1.481 -1.324 -1.306 -0.469 -0.871 -0.869 -1.251   -0.653 -0.996 -0.722   -0.368 -0.373    
M06-2X -4.945 -1.507 -1.509 -1.365 -1.176 -1.160 -0.336 -0.753 -0.759 -1.085   -0.527 -0.867 -0.574   -0.263 -0.261    
PBEPBE -5.044 -1.513 -1.513 -1.399 -1.255 -1.233 -0.264 -0.749 -0.744 -1.174   -0.505 -0.894 -0.583   -0.144 -0.134    
PBEPBEultrafine         -1.255               -0.894 -0.583   -0.144 -0.133    
PBE1PBE -5.171 -1.592 -1.592 -1.497 -1.339 -1.339 -0.469 -0.885 -0.884 -1.267   -0.661 -1.007 -0.729   -0.366 -0.370    
HSEh1PBE -5.168 -1.608 -1.608 -1.505 -1.349 -1.332   -0.890 -0.888 -1.276   -0.661 -1.013 -0.734   -0.365 -0.372    
TPSSh                   -1.250                  
wB97X-D     -1.554   -1.266   -0.393   -0.798     -0.579 -0.393 -0.657     -0.316    
B97D3   -1.520     -1.271   -0.293   -0.769   -0.237 -0.530   -0.621     -0.174    
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 -6.208 -2.182 -2.182 -1.996 -1.727 -1.609 -0.612 -1.165 -1.011 -1.354   -0.778 -1.135 -0.641 -0.420 -0.259 -0.162 -0.125  
MP2=FULL -6.208 -2.183 -2.183 -1.996 -1.730 -1.614 -0.615 -1.166 -1.013 -1.358   -0.780 -1.138 -0.664 -0.434 -0.261 -0.173 -0.136  
MP3         -1.789                            
MP4   -2.150     -1.702       -0.990     -0.765 -1.114 -0.628   -0.254 -0.177    
MP4=FULL   -2.150     -1.704       -0.994       -1.119 -0.656   -0.257 -0.190    
B2PLYP -5.427 -1.813 -1.813 -1.671 -1.486 -1.440 -0.475 -0.971 -0.924 -1.319   -0.677 -1.060 -0.693   -0.289 -0.264    
Configuration interaction CID   -2.316 -2.316 -2.164 -1.934     -1.440                      
CISD   -2.308 -2.308 -2.158 -1.926     -1.435                      
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   -2.213 -2.213 -2.047 -1.776 -1.659 -0.739 -1.245 -1.099 -1.423   -0.889 -1.203 -0.780          
QCISD(T)         -1.730             -0.805 -1.142 -0.676   -0.299 -0.238    
Coupled Cluster CCD   -2.228 -2.228 -2.059 -1.791 -1.670 -0.769 -1.258 -1.105 -1.430   -0.899 -1.208 -0.783   -0.432      
CCSD         -1.785             -0.896 -1.208 -0.785   -0.425      
CCSD=FULL         -1.788             -0.899 -1.213 -0.812   -0.428      
CCSD(T)         -1.734             -0.808 -1.143 -0.678   -0.302 -0.241    
CCSD(T)=FULL         -1.735             -0.811 -1.149 -0.706 -0.495 -0.306 -0.254    
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 -2.309 -2.174 -2.107 -1.986 -2.298 -2.296     -1.921
density functional B3LYP -1.112 -0.976 -0.806 -0.673 -1.104 -1.102     -0.484
PBEPBE                 -0.470
Moller Plesset perturbation MP2 -1.529 -1.290 -1.237 -1.013 -1.515 -1.509     -0.509
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.