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

Calculated Electron Affininty for BeN (Beryllium mononitride)

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 1.682
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
SVWN   2.089     1.931   2.501                    
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                        
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         0.098                        
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         0.103                        
TPSSh             1.201                    
Moller Plesset perturbation MP2 -2.153 1.276 1.276 1.056 1.172 1.172 1.740 1.676 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 -7.045 -3.795 -3.795 -3.732 -3.763 -3.763 -3.220 -3.489 -3.489 -3.740   -3.574 -3.437   -3.238    
MP3         -0.778                        
MP3=FULL         0.104   0.595                    
MP4   2.220     1.848       2.516       2.662        
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                  
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      

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 -3.113 -3.289 -3.081 -3.237 -3.218 -3.219
density functional B3LYP 0.688 0.551 0.720 0.599 0.881 0.870
Moller Plesset perturbation MP2 1.371 1.523 1.598 1.690 1.525 1.550
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.