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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for C4H4N (pyrrolide radical)

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.
Electron Affinities in eV
Methods with predefined basis sets
composite G2 2.060
G3B3 2.182
G4 2.181
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -2.997       -0.073                       0.465
density functional LSDA 0.506 2.254 2.254 2.394 2.239 2.260 2.873 2.612 2.637 2.270   2.838 2.455 2.744 2.915 2.927  
BLYP -0.124 1.283 1.283 1.421 1.254 1.272 1.981 1.634 1.658 1.282   1.901 1.488 1.783      
B1B95 -0.989 1.538 1.538 1.642 1.445 1.445 1.990 1.718 1.739 1.445   1.927 1.628 1.829 2.009 2.005  
B3LYP -1.018 1.506 1.506 1.624 1.429 1.445 2.073 1.766 1.789 1.440   2.011 1.640 1.899 2.105 2.104  
B3LYPultrafine         1.429             2.011 1.640 1.899 2.105 2.104  
B3PW91 -0.959 1.629 1.629 1.711 1.514 1.532 2.054 1.806 1.829 1.511   2.005 1.699 1.910      
mPW1PW91 -1.015 1.601 1.601 1.678 1.473 1.490 2.019 1.758 1.780 1.464   1.957 1.657 1.859 2.035 2.032  
M06-2X -0.944 1.742 1.742 1.853 1.654 1.663 2.181 1.932 1.946 1.651 2.207 2.132 1.813 2.053 2.185 2.207  
PBEPBE -1.033 1.539 1.539 1.646 1.474 1.492 2.117 1.803 1.827 1.485   2.039 1.686 1.933 2.144 2.147  
PBEPBEultrafine         1.474             2.039 1.686 1.933 2.144 2.147  
PBE1PBE -1.066 1.587 1.587 1.671 1.465 1.465 2.018 1.745 1.767 1.454   1.955 1.650 1.854 2.034 2.033  
HSEh1PBE -1.076 1.570 1.570 1.656 1.448 1.465   1.736 1.759 1.442   1.952 1.638 1.848 2.029 2.027  
TPSSh   1.524 1.524 1.599 1.394 1.410 1.951 1.680   1.387   1.887 1.574 1.788 1.966 1.971  
wB97X-D     1.601   1.481   2.033   1.797     1.975 2.033 1.868   2.035  
B97D3   1.442     1.362   1.995   1.710   2.024 1.917   1.806   2.016 2.017
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -1.737       5.177                 3.036      
MP2=FULL -1.734                                
MP3=FULL                           2.122      
MP4=FULL                           2.477      
B2PLYP -1.426 1.349 1.349 1.493 1.352 1.381 2.020 1.693 1.734 1.437   1.968 1.599 1.908 2.112 2.141  
B2PLYP=FULL -1.426 1.349 1.349 1.494 1.354 1.383 2.022 1.695 1.736 1.439   1.970 1.600 1.910 2.113 2.142  
B2PLYP=FULLultrafine         1.354               1.600 1.910      
Configuration interaction CID         1.119     1.349                  
CISD         1.059     1.295                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.912 0.912 1.058 1.072 1.131 1.715 1.380 1.458 1.272     1.367 1.712 1.907    
Coupled Cluster CCD                               2.358  
CCSD         1.111               1.424 1.738 1.954    
CCSD=FULL         1.104               1.419 1.738 1.949    
CCSD(T)                           1.894      
CCSD(T)=FULL         1.212                        
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 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
density functional B3LYP 1.820 1.606 1.965 1.776 1.932 1.929     1.994
PBEPBE                 2.024
Moller Plesset perturbation MP2 2.117       2.288 2.296      
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.