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

Calculated Electron Affininty for BC (boron monocarbide)

Experimental Electron Affinity is 2.4 ± 0.3 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 2.346
G3 2.424
G3B3 2.456
CBS-Q 2.336
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 -5.187 -0.278 -0.278 -0.126 2.616 2.616 3.388 3.131 3.131 2.387 3.370 3.036 3.269 3.363 3.395 3.417 3.423
density functional SVWN   2.714         3.395                    
BLYP -2.546 1.965 1.965 1.819 1.366 1.366 2.371 1.987 1.987 1.400   1.847 2.164        
B1B95 -2.269 2.266 2.266 2.115 2.084 2.084 2.929 2.632 2.632 2.135   2.549 2.774 2.867 2.965 2.952 2.951
B3LYP -2.134 2.394 2.394 2.253 2.224 2.224 3.155 2.826 2.826 2.291 3.105 2.714 2.995 3.097 3.190 3.188 3.190
B3LYPultrafine         2.224                        
B3PW91 -2.052 2.532 2.532 2.376 2.343 2.343 3.153 2.895 2.895 2.393   2.800 3.029        
mPW1PW91 -2.021 2.565 2.565 2.412 2.375 2.375 3.184 2.916 2.916 2.421   2.826 3.049        
M06-2X         2.335                        
PBEPBE -2.400 2.182 2.182 2.030 1.570 1.570 2.478 2.129 2.129 1.584   2.012 2.280 2.381     2.491
HSEh1PBE         2.313                        
Moller Plesset perturbation MP2FC                     2.025            
MP4         1.047       0.479                
B2PLYP         1.793   2.728                    
Quadratic configuration interaction QCISD   1.022 1.022 0.908 1.278 1.278 2.200 1.948 1.948 1.632   1.865 2.309        
Coupled Cluster CCD   1.536 1.536 1.062 1.303 1.303 2.248 1.975 1.975 1.663   1.893 2.310   2.441 2.543  
CCSD(T)=FULL         1.350                        
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 0.548 3.139 3.239 3.249 0.515 0.517
density functional B3LYP 2.900 2.842 2.965 2.939 2.934 2.922
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.