National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 AM1  
PM3  
composite G2 3.950
G3 3.904
G3B3 3.878
G3MP2 3.931
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 cc-pCVTZ
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 2.671
density functional LSDA -0.685 2.989 2.989 3.430 3.462 3.462 4.462 3.968 3.968 3.523 4.367 3.582 4.155   4.475 4.488   4.155  
SVWN   2.989     3.462 3.462 4.462 3.968 3.968 3.523 4.367 3.582 4.155   4.475 4.488      
BLYP -1.379 2.176 2.176 2.623 2.648 2.648 3.746 3.139 3.139 2.719 3.596 2.766 3.358         3.358  
B1B95 -1.040 2.586 2.586 2.973 3.045 2.965 3.843 3.377 3.322 2.969 3.757 3.083 3.619   3.933 3.924   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   2.643     3.070 3.070 4.036 3.527     3.925 3.189 3.714   4.044 4.046      
B3PW91 -0.940 2.727 2.727 3.096 3.095 3.095 3.933 3.509 3.509 3.130 3.841 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 3.823 3.224 3.659   3.928 3.921   3.659  
M06-2X -0.806 2.866 2.866 3.226 3.219 3.219 4.031 3.643 3.643 3.261 3.972 3.322 3.822   4.033 4.085      
PBEPBE -1.280 2.344 2.344 2.745 2.756 2.756 3.756 3.202 3.202 2.807 3.612 2.872 3.393   3.757 3.764   3.393  
PBEPBEultrafine   2.344     2.756 2.756 3.756 3.202     3.612 2.872 3.393   3.757 3.764      
PBE1PBE -1.014 2.688 2.688 3.058 3.045 3.045 3.898 3.448 3.448 3.079 3.794 3.160 3.603   3.899 3.897      
HSEh1PBE -1.030 2.539 2.668 3.039 3.028 3.028   3.440 3.440 3.064 3.791 3.142 3.463   3.888 3.888      
TPSSh   2.558 2.558 2.920 2.928 2.928 3.776 3.337   2.947 3.673 3.028 3.484   3.769 3.775      
wB97X-D     2.853   3.210   4.075   3.623   3.964 4.075 3.765     4.053      
B97D3   2.387     2.773       3.213             3.740      
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 cc-pCVTZ
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 4.348
MP2=FULL -0.897 2.983 2.983 3.580 3.556 3.556 4.495 3.990 3.990 3.790 4.332 3.739 4.328 4.576 4.655 4.702 4.760 4.328 4.344
MP3         3.347   3.347       4.055 3.532 4.121            
MP3=FULL         3.343   4.194       4.054 3.533 4.107            
MP4         3.379                            
B2PLYP -1.474 2.359 2.359 2.822 2.880 2.880 3.837 3.335 3.335 3.002 3.729 3.014 3.580   3.891 3.932      
B2PLYP=FULL -1.474 2.359 2.359 2.822 2.881 2.881 3.838 3.337 3.337 3.003 3.730 3.015 3.582   3.892 3.933      
Configuration interaction CID   2.509 2.509 3.017 3.172     3.579                      
CISD   2.112 2.112 2.579 2.904     3.331                      
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 cc-pCVTZ
Quadratic configuration interaction QCISD   1.691 1.691 2.173 2.575 2.575 3.475 3.034 3.034 2.886 3.364 2.751 3.423   3.632 3.767   3.423  
QCISD(T)         2.566                            
Coupled Cluster CCD   2.589 2.589 3.133 3.313 3.313 4.178 3.741 3.741 3.588 4.038 3.502 4.090   4.351 4.420      
CCSD         2.654         2.962 3.442 2.834 3.497 3.724 3.710 3.839 3.876    
CCSD=FULL         2.656         2.965 3.447 2.836 3.503 3.735 3.711 3.841 3.885    
CCSD(T)         2.632             2.813 3.496   3.746 3.873   3.496 3.505
CCSD(T)=FULL         2.634             2.814 3.500   3.747 3.874   3.500 3.513
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 cc-pCVTZ

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.