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

Calculated Electron Affininty for C3H3N2 (imidazolyl 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 2.647
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
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
SVWN   2.806     2.754 2.769 3.369 3.083 3.101 2.755   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 2.490 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     2.358 1.996 2.234 2.416 2.424
Moller Plesset perturbation MP2 -0.681 2.157 2.157 2.511 2.222 2.269 2.899 2.517 2.583 2.433 2.826 2.437 2.875 3.077 3.166
MP2=FULL -0.679 2.159 2.159 2.513 2.224 2.271 2.900 2.523 2.588 2.431 2.829 2.439 2.873 3.078 3.161
MP3         1.839   2.438       2.371 2.031 2.400    
MP3=FULL         1.841   2.439       2.374 2.033 2.398    
MP4   1.857     1.976       2.338     2.168 2.631 2.816  
MP4=FULL   1.858     1.979       2.343     2.169   2.816  
B2PLYP -0.941 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 -0.940 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   1.479 1.479 1.794 1.460     1.674              
CISD   1.419 1.419 1.699 1.417     1.634              
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  

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 1.093 0.732 1.154 0.833 1.170 1.173
density functional B3LYP 2.450 2.102 2.549 2.236 2.565 2.560
Moller Plesset perturbation MP2 2.858 2.485 3.003 2.633 2.975 2.981
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.