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Calculated Electron Affininty for C2H5 (Ethyl radical)

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
semi-empirical AM1  
PM3  
composite G2 -0.143
G3 -0.216
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA -4.687 -0.908 -0.908 -0.750 -0.594 -0.570 0.415 -0.052 -0.048 -0.500   -0.226 0.128   0.531    
BLYP -4.988 -1.634 -1.634 -1.496 -1.363 -1.342 -0.288 -0.816 -0.810 -1.277   -0.985 -0.645        
B1B95 -4.990 -1.600 -1.600 -1.499 -1.312 -1.505 -0.449 -1.065 -0.868 -1.228   -0.981 -0.709   -0.347    
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 -0.459 -0.195 -0.198 -0.186
B3LYPultrafine         -1.268               -0.600     -0.198  
B3PW91 -5.011 -1.510 -1.510 -1.415 -1.260 -1.241 -0.400 -0.804 -0.802 -1.186   -0.934 -0.653        
mPW1PW91 -5.088 -1.545 -1.571 -1.481 -1.299 -1.281 -0.445 -0.846 -0.869 -1.251   -0.970 -0.697   -0.368    
M06-2X     -13.206   -1.176                        
PBEPBE -5.044 -1.513 -1.513 -1.399 -1.255 -1.233 -0.264 -0.749 -0.744 -1.174   -0.894 -0.583   -0.144 -0.133  
PBEPBEultrafine         -1.255                        
PBE1PBE         -1.339                        
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       -0.769             -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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -6.207 -2.182 -2.182 -1.996 -1.727 -1.609 -0.612 -1.165 -1.011 -1.354 -0.778 -1.135 -0.641   -0.259 -0.162  
MP2=FULL -6.208 -2.183     -1.730 -1.614 -0.615 -1.166 -1.013     -1.138          
MP3         -1.789                        
MP4         -1.702                        
B2PLYP             -0.475           -0.693        
Configuration interaction CID         -1.934     -1.440                  
CISD         -1.926                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -2.213     -1.776 -1.658 -0.739 -1.245       -1.203          
QCISD(T)         -1.730                        
Coupled Cluster CCD         -1.791     -1.258       -1.208          
CCSD         -1.786                        
CCSD(T)         -1.733               -0.678        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -2.309 -2.174 -2.107 -1.986 -2.298 -2.296
density functional B3LYP -1.112 -0.976 -0.806 -0.673 -1.104 -1.102
Moller Plesset perturbation MP2 -1.529 -1.290 -1.237 -1.013 -1.515 -1.509
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.