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Calculated Electron Affininty for C3H3N2 (imidazolyl radical)

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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 2.647
G3 2.591
G3B3 2.609
G4 2.603
CBS-Q 2.590

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 -2.682 0.723 0.723 0.908 0.541 0.545 1.010 0.709 0.719 0.459   0.925 0.616 0.796 0.970 0.968 0.967
density functional LSDA   2.806 2.806 3.038 2.754 2.769 3.369 3.083 3.101 2.755   3.321 2.881 3.202 3.377 3.394  
BLYP -0.670 1.791 1.791 2.028 1.747 1.760 2.457 2.086 2.103 1.751   2.368 1.894 2.226      
B1B95 -0.427 2.085 2.085 2.284 1.952 1.952 2.471 2.177 2.192 1.919   2.398 2.049 2.273 2.455 2.455  
B3LYP -0.469 2.043 2.043 2.259 1.938 1.950 2.557 2.230 2.247 1.922   2.488 2.062 2.351 2.558 2.561  
B3LYPultrafine         1.938             2.488 2.062 2.351 2.558 2.561  
B3PW91 -0.401 2.174 2.174 2.352 2.024 2.036 2.540 2.268 2.285 1.987   2.478 2.122 2.355      
mPW1PW91 -0.448 2.150 2.150 2.323 1.985 1.996 2.504 2.219 2.236 1.941   2.430 2.082 2.304 2.483 2.483  
M06-2X -0.369 2.302 2.302 2.505 2.167 2.171 2.662 2.396 2.404 2.120   2.612 2.239 2.498 2.626 2.658  
PBEPBE -0.505 2.055 2.055 2.258 1.965 1.977 2.588 2.249 2.266 1.946   2.499 2.091 2.367 2.586 2.592  
PBEPBEultrafine         1.965             2.499 2.091 2.367 2.586 2.592  
PBE1PBE -0.499 2.134 2.134 2.313 1.972 1.972 2.498 2.203 2.219 1.928   2.425 2.072 2.296 2.478 2.481  
HSEh1PBE -0.511 2.116 2.116 2.297 1.956 1.968   2.196 2.212 1.916   2.422 2.058 2.291 2.473 2.475  
TPSSh   2.055 2.055 2.229 1.903 1.914 2.436 2.141   1.861   2.358 1.996 2.234 2.416 2.424  
wB97X-D     2.160   1.998   2.525   2.258     2.452 2.525 2.320   2.494  
B97D3   1.967     1.861   2.469   2.154   2.469 2.377   2.242   2.460  
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         2.222                 2.875      
MP2=FULL                               3.162  
MP3         1.839   2.438         2.371 2.031 2.400      
MP3=FULL         1.841   2.439         2.374 2.033 2.398      
MP4         1.976       2.338       2.168 2.631 2.816    
MP4=FULL         1.979       2.343       2.169   2.816    
B2PLYP   1.881 1.881 2.132 1.873 1.895 2.509 2.157 2.188 1.925   2.434 2.019 2.358 2.560 2.597  
B2PLYP=FULL   1.882 1.882 2.132 1.875 1.897 2.511 2.160 2.191 1.927   2.436 2.021 2.361 2.561 2.599  
Configuration interaction CID       1.794 1.460     1.674                  
CISD   1.419 1.419 1.699 1.417     1.634                  
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   1.323 1.323 1.638 1.555 1.602 2.186 1.820 1.880 1.739   2.108 1.734 2.149 2.311    
QCISD(T)         1.628             2.222 1.816 2.276 2.443    
Coupled Cluster CCD         1.818       2.138 1.989   2.357     2.568    
CCSD         1.575             2.125 1.756 2.166 2.327    
CCSD=FULL         1.581             2.132 1.760 2.178 2.330    
CCSD(T)         1.647             2.240 1.835   2.461    
CCSD(T)=FULL         1.653             2.247 1.839   2.464    
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
hartree fock HF 1.093 0.732 1.154 0.833 1.170 1.173     0.882
density functional B3LYP 2.450 2.102 2.549 2.236 2.565 2.560     2.450
PBEPBE                 2.464
Moller Plesset perturbation MP2   2.485              
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.