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

Calculated Electron Affininty for BN (boron nitride)

Experimental Electron Affinity is 3.16 ± 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  
PM6  
composite G2 3.153
G3 3.118
G3B3 3.166
G4 3.187
CBS-Q 3.121

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
hartree fock HF -3.200 1.114 1.114 1.175 0.845 0.845 1.479 1.242 1.242 0.807 1.456 1.138 1.324 1.403 1.471 1.449 1.448 1.324
ROHF         0.572                          
density functional SVWN   3.223     3.115   3.946                      
BLYP -1.751 2.232 2.232 2.243 2.116 2.116 3.035 2.672 2.672 2.151   2.479 2.844         2.844
B1B95 -1.638 2.270 2.270 2.301 2.194 2.152 2.899 2.603 2.603 2.172   2.461 2.781   2.946 2.951   2.781
B3LYP -1.657 2.320 2.320 2.341 2.197 2.197 3.021 2.711 2.711 2.222 2.973 2.534 2.860 2.971 3.027 3.041 3.048 2.860
B3LYPultrafine         2.198                     3.041    
B3PW91 -1.605 2.384 2.384 2.401 2.251 2.251 2.963 2.703 2.703 2.262   2.549 2.825         2.825
mPW1PW91 -1.672 2.321 2.321 2.341 2.184 2.184 2.897 2.626 2.626 2.191   2.478 2.747         2.747
M06-2X         2.156                          
PBEPBE -1.573 2.434 2.434 2.442 2.304 2.304 3.134 2.797 2.797 2.326   2.635 2.949         2.949
PBE1PBE         2.176                          
HSEh1PBE         2.163                          
TPSSh         2.166   2.889           2.736          
Moller Plesset perturbation MP2 -2.850 1.396 1.396 1.516 1.646 1.646 2.462 2.160 2.160 1.883 2.407 1.973 2.478 2.688 2.584 2.723 2.786 2.478
MP2=FULL -2.851 1.397 1.397 1.517 1.662 1.662 2.478 2.176 2.176 1.926   1.982 2.520 2.724     2.823 2.520
MP3         1.466                          
MP3=FULL         1.479   2.221                      
MP4   1.423     1.630       2.160       2.499          
B2PLYP         2.164               2.882          
Configuration interaction CID   1.281 1.281 1.388 1.396     1.866                    
CISD   1.486 1.486 1.583 1.533     1.999                    
Quadratic configuration interaction QCISD   1.832 1.832 1.919 1.911 1.911 2.660 2.401 2.401 2.129   2.268 2.680         2.680
QCISD(T)         1.990             2.358 2.827   2.918 3.053   9.771
Coupled Cluster CCD   1.340 1.340 1.452 1.497 1.497 2.243 1.982 1.982 1.709   1.816 2.260   2.359 2.467   2.260
CCSD         1.896                          
CCSD(T)         1.964             2.327 2.787 2.972 2.884 3.013   2.787
CCSD(T)=FULL         1.976             2.334 2.814 2.995 2.893 3.045    

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 2.208 1.281 1.657 1.361 1.672 1.674
density functional B3LYP 2.733 2.566 2.769 2.664 2.899 2.886
Moller Plesset perturbation MP2 1.932 2.008 2.029 2.178 2.028 2.030
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.