return to home page

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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -2.997 0.056 0.056 0.071 -0.073 -0.065 0.461 0.165 0.181 -0.112 0.382 0.102 0.283 0.463 0.466
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
SVWN   2.254     2.239 2.260 2.873 2.612 2.637 2.270   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 2.132 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 2.010 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     1.887 1.574 1.788 1.966 1.971
Moller Plesset perturbation MP2 -1.737 1.889 1.889 1.938 5.155 5.211 3.652 3.601 3.739 3.480 3.274 9.416 3.036 7.968 3.291
MP2=FULL -1.734 1.896 1.896 1.943 3.894 3.959 3.417 3.316 3.440 2.859 3.174 6.249 2.830 5.905 3.071
MP3         1.937   2.343       2.247 2.352 2.188    
MP3=FULL         1.855   2.307       2.236 2.287 2.122    
MP4                     2.721   2.629    
MP4=FULL   16.975                     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
Configuration interaction CID   2.697 2.697 1.634 1.119     1.349              
CISD   1.762 1.760 1.494 1.059     1.295              
Quadratic configuration interaction QCISD   0.912 0.912 1.058 1.072 1.131 1.715 1.380 1.458 1.272 1.689 1.367 1.712 1.907  
QCISD(T)                     1.800        
Coupled Cluster CCD   1.659 1.659 1.582 1.848 1.906 2.286 2.002 2.086 1.852 2.202 2.210 2.130 2.661 2.358
CCSD         1.111           1.723 1.424 1.738 1.954  
CCSD=FULL         1.104           1.727 1.419 1.738 1.949  
CCSD(T)                     1.856   1.894    
CCSD(T)=FULL         1.212           1.857        

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 1.048 0.147 0.331 0.290 0.353 0.357
density functional B3LYP 1.820 1.606 1.965 1.776 1.932 1.929
Moller Plesset perturbation MP2 2.117 2.994 2.413 5.089 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.