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 BeN (Beryllium mononitride)

18 06 04 13 53
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
composite G2 1.682
G3 1.769
G3B3 1.584
CBS-Q 1.756

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 daug-cc-pVTZ
hartree fock HF -7.037 -3.653 -3.653 -3.633 -3.709 -3.709 -3.110 -3.276 -3.276 -3.698   -3.314 -3.428 -3.245 -3.169 -3.130 -3.122 -3.113 -3.123
ROHF   -3.653 -3.653 -3.633 -3.709 -3.709 -3.110 -3.276 -3.276       -3.428 -3.245 -3.169 -3.130 -3.122 -3.113  
density functional LSDA -0.849 2.089 2.089 1.989 1.931 1.931 2.501 2.417 2.417 1.965     2.223 2.449   2.491 2.542    
BLYP -2.007 1.027 1.027 0.881 0.813 0.813 1.463 1.342 1.342 0.835     1.144 1.379          
B1B95 -2.536 0.403 0.403 0.335 0.263 0.263   0.676 0.676 0.286     0.527 0.710   0.755 0.819    
B3LYP -2.449 0.564 0.564 0.456 0.384 0.384 0.988 0.871 0.871 0.404   0.792 0.686 0.905 0.979 0.965 1.017 1.031  
B3LYPultrafine         0.384                       1.017    
B3PW91 -2.545 0.458 0.458 0.358 0.283 0.283 0.792 0.699 0.699 0.300     0.549 0.718          
mPW1PW91 -2.763 0.259 0.259 0.158 0.080 0.080 0.597 0.492 0.492 0.097     0.345 0.509          
M06-2X     0.255   0.098                            
PBEPBE -1.922 1.105 1.105 0.960 0.886 0.886 1.462 1.352 1.352 0.906     1.186 1.376          
PBE1PBE         0.102                            
HSEh1PBE   0.354     0.103                 0.624          
TPSSh         0.684   1.201     0.677       1.098          
wB97X-D     0.180   0.069   0.629   0.507     0.425 0.629 0.532     0.643    
B97D3   1.016     0.839   1.446   1.347   1.489 -0.957   1.371     1.474    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -2.153 1.276 1.276 1.056 2.037 1.172 1.740 2.530 1.676 1.484   1.407 1.547 1.933 2.121 1.907 2.143    
MP2=FULL -2.147 1.285 1.285 1.066 1.192 1.192 1.759 1.696 1.696 1.534     1.565 1.976 2.150   2.189    
ROMP2 -7.815 -5.555 -5.555 -5.541 -7.002 -7.002 -6.513 -6.927 -6.927 -7.624     -6.775 -7.585   -6.604      
MP3         -0.778                            
MP3=FULL         0.104   0.595                        
MP4   2.220     1.848       2.516                    
B2PLYP         0.841                            
Configuration interaction CID   -0.655 -0.655 -0.719 -0.771     -0.447                      
CISD   -0.397 -0.397 -0.467 -0.586     -0.234                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.721 0.721 0.700 0.518 0.518   1.135 1.135 0.677     0.931 1.170          
QCISD(T)         0.810               1.105 1.416   1.360 1.573    
Coupled Cluster CCD   -0.053 -0.053 -0.144 -0.159 -0.159 0.324 0.158 0.158 0.065     0.086 0.338   0.442 0.557    
CCSD         0.108                            
CCSD(T)                         1.171 1.510 1.632 1.451 1.645    
CCSD(T)=FULL         0.849                   1.670        
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 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 -3.113 -3.289 -3.081 -3.237 -3.218 -3.219     -3.349
density functional B3LYP 0.688 0.551 0.720 0.599 0.881 0.870     0.754
PBEPBE                 -1.224
Moller Plesset perturbation MP2 1.371 1.523 1.598 1.690 1.525 1.550     1.724
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.