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

Calculated Electron Affininty for CN (Cyano radical)

Experimental Electron Affinity is 3.862 ± 0.005 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 PM3  
composite G4 3.946
CBS-Q 3.888

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 cc-pV(T+d)Z
hartree fock HF -2.476 1.744 1.744 2.042 2.179 2.179 2.889 2.531 2.531 2.213 2.810 2.310 2.668 2.784 2.897 2.887 2.880 2.668
density functional LSDA -0.685 2.989 2.989 3.430 3.462 3.462 4.462 3.968 3.968 3.523   3.582 4.155   4.475     4.155
BLYP -1.379 2.176 2.176 2.623 2.648 2.648 3.746 3.139 3.139 2.719   2.766 3.358         3.358
B1B95   2.586 2.586 2.973 3.045 2.965 3.843 3.377       3.083 3.619   3.933     3.619
B3LYP -0.969 2.643 2.643 3.065 3.070 3.070 4.036 3.527 3.527 3.127 3.925 3.189 3.714 3.879 4.044 4.046 4.044 3.714
B3LYPultrafine         3.070                          
B3PW91 -0.940 2.727 2.727 3.096 3.095 3.095 3.933 3.509 3.509 3.130   3.206 3.657         3.657
mPW1PW91 -0.940 2.762 2.740 3.100 3.113 3.113 3.948 3.514 3.493 3.122   3.224 3.659         3.659
M06-2X         3.219                          
PBEPBE -1.280 2.344 2.344 2.745 2.756 2.756 3.756 3.202 3.202 2.807   2.872 3.393         3.393
PBE1PBE         3.045                          
TPSSh             3.776                      
Moller Plesset perturbation MP2 -0.898 2.980 2.980 3.577 3.561 3.561 4.499 3.987 3.987 3.806 4.332 3.738 4.346 4.587 4.655 4.730 4.773 4.346
MP2=FULL   2.983     3.556 3.556 4.495 3.990 3.990     3.739 4.328 4.576 4.655     4.328
MP3         3.347                          
MP3=FULL         3.343   4.194                      
MP4         3.379                          
B2PLYP                         3.580          
Configuration interaction CID         3.172     3.579                    
CISD         2.904                          
Quadratic configuration interaction QCISD   1.691     2.575 2.575 3.475 3.034 3.034     2.751 3.423         3.423
QCISD(T)         2.566                          
Coupled Cluster CCD         3.313     3.741       3.502            
CCSD         2.654                          
CCSD(T)                       2.813 3.496   3.746 3.873   3.496
CCSD(T)=FULL         2.634             2.814 3.500   3.747 3.874   3.500

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 2.440 2.599 2.498 2.686 2.342 2.352
density functional B3LYP 3.558 3.546 3.645 3.654 3.452 3.447
Moller Plesset perturbation MP2 4.198 4.146 4.339 4.223 4.085 4.109
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.