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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HCN (Hydrogen cyanide)

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 -1.001
G3 -0.908
G3B3 -0.996
G4 -0.953
CBS-Q -0.879

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
hartree fock HF -6.219 -2.741 -2.741 -2.215 -2.314 -2.318 -1.637 -2.046 -2.078 -2.346 -1.810 -2.176 -1.944 -1.814 -1.554 -1.655 -1.655
density functional LSDA -5.480 -1.875 -1.875 -1.343 -1.324 -1.332 -0.342 -0.915 -0.943 -1.336   -1.179 -0.758   -0.101 0.008  
SVWN                     -0.585            
BLYP -5.711 -2.416 -2.416 -1.886 -1.878 -1.891 -0.837 -1.474 -1.503 -1.895   -1.724 -1.315        
B1B95 -5.758 -2.395 -2.395 -1.906 -1.854 -1.922 -1.057 -1.655 -1.612 -1.934   -1.783 -1.392   -0.570 -0.425  
B3LYP -5.577 -2.248 -2.248 -1.720 -1.726 -1.736 -0.802 -1.368 -1.397 -1.748 -1.044 -1.587 -1.222 -1.048 -0.538 -0.419 -0.317
B3LYPultrafine         -1.726                     -0.370  
B3PW91 -5.580 -2.147 -2.147 -1.670 -1.670 -1.678 -0.852 -1.345 -1.372 -1.695   -1.545 -1.219        
mPW1PW91 -5.609 -2.145 -2.168 -1.693 -1.675 -1.682 -0.862 -1.357 -1.405 -1.722   -1.549 -1.233        
M06-2X     -1.911                            
PBEPBE -5.719 -2.261 -2.261 -1.774 -1.763 -1.773 -0.796 -1.388 -1.414 -1.780   -1.616 -1.236        
PBE1PBE         -1.736                        
TPSSh         -1.691   -0.888     -1.724     -1.249        
wB97X-D     -2.276   -1.783       -1.498       -1.359     -0.241  
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
Moller Plesset perturbation MP2 -8.258 -2.973 -2.973 -2.477 -2.544 -2.681 -1.742 -3.600 -3.678 -2.528 -1.946 -2.218 -1.916 -1.679 -0.750 -0.566 -0.451
MP2=FULL -8.260 -2.974 -2.974 -2.478 -2.694 -2.690 -1.748 -3.726 -2.062 -2.547   -2.227 -1.956 -1.693     -0.495
MP3         -2.466   -2.444                    
MP3=FULL         -2.474   -1.575                    
MP4   -2.984     -2.539       -2.095                
B2PLYP                         -1.488        
Configuration interaction CID   -3.196 -3.196 -2.652 -2.479     -2.118                  
CISD   -3.100 -3.100 -2.547 -2.426     -2.067                  
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
Quadratic configuration interaction QCISD   -3.049 -3.049 -2.480 -2.354 -2.337 -1.437 -1.963 -1.944 -2.178   -2.079 -1.626        
QCISD(T)         -2.376             -2.097 -1.614   -1.121 -1.139  
Coupled Cluster CCD   -3.031 -3.031 -2.721 -2.502 -2.484 -1.608 -2.109 -2.089 -2.319   -2.242 -1.760   -0.704 -0.554  
CCSD(T)         -2.385             -2.107 -1.622   -0.682 -0.541  
CCSD(T)=FULL         -2.394                        
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

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 -1.670 -1.831 -1.606 -1.800 -1.822 -1.817
density functional B3LYP -1.157 -1.217 -1.002 -1.069 -1.345 -1.347
Moller Plesset perturbation MP2 -2.585 -2.303   -2.009 -2.724 -2.720
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.