return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for CN (Cyano radical)

18 06 04 13 53
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
composite G2 3.950
G3 3.904
G3B3 3.878
G3MP2 3.931
G4 3.946
CBS-Q 3.887

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
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 2.886
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 4.156  
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     3.760   3.358 3.360  
B1B95 -0.978 2.673 2.673 3.070 3.045 3.045 3.925 3.460 3.405 3.044   3.757 3.161 3.619   3.933 3.924   3.619 3.563  
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 3.716  
B3LYPultrafine   2.643     3.070 3.070 4.036 3.527       3.925 3.189 3.714   4.044 4.046     3.716  
B3PW91 -0.940 2.727 2.727 3.096 3.095 3.095 3.933 3.509 3.509 3.130   3.841 3.207 3.657         3.657 3.656  
mPW1PW91 -0.940 2.740 2.740 3.100 3.092 3.092 3.927 3.493 3.493 3.122   3.823 3.203 3.638   3.928 3.921   3.659 3.637  
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 3.823   4.033 4.085     3.826  
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 3.392  
PBEPBEultrafine   2.344     2.756 2.756 3.756 3.202       3.612 2.872 3.393   3.757 3.764     3.392  
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     3.603  
HSEh1PBE -1.030 2.539 2.668 3.039 3.028 3.028 3.753 3.440 3.440 3.064   3.791 3.142 3.463   3.888 3.888     3.597  
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     3.484  
wB97X-D     2.853   3.211   4.075   3.623     3.964 3.975 3.765     4.053        
B97D3   2.387     2.773   3.735   3.213   3.753 3.603   3.393     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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
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   3.207         4.055 3.532 4.121           4.122  
MP3=FULL         3.343   4.194         4.054 3.533 4.107           4.119  
MP4   2.685     3.379       3.826     4.169 3.559 4.197   4.489 4.578     4.201  
MP4=FULL   2.687     3.374       3.827       3.558 4.180   4.487 4.551     4.200  
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     3.586  
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     3.589  
Configuration interaction CID   2.509 2.509 3.017 3.172     3.579                       3.883  
CISD   2.112 2.112 2.579 2.904     3.331                       3.669  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
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 3.433  
QCISD(T)         2.566             3.379 2.746 3.419   3.680 3.797     3.427  
QCISD(T)=FULL         2.567   3.508           2.747 3.424 3.667 3.681 3.799 3.837   3.435  
QCISD(TQ)         2.511   3.452           2.691 3.377 3.620 3.622 3.750        
QCISD(TQ)=FULL         2.514   3.454           2.693 3.386 3.632 3.624 3.758        
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     4.092  
CCSD         2.654         2.962   3.442 2.834 3.497 3.724 3.710 3.839 3.876   3.507  
CCSD=FULL         2.656         2.965   3.447 2.836 3.503 3.735 3.711 3.841 3.885   3.520  
CCSD(T)         2.632             3.448 2.813 3.496 3.738 3.746 3.873 3.910 3.496 3.505  
CCSD(T)=FULL         2.634             3.452 2.814 3.500 3.746 3.747 3.874 3.916 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ 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 2.440 2.599 2.498 2.686 2.342 2.352     2.804
density functional B3LYP 3.558 3.546 3.645 3.654 3.452 3.447     3.908
PBEPBE                 3.594
Moller Plesset perturbation MP2 4.198 4.146 4.339 4.223 4.085 4.109     4.533
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.