National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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  
PM3  
PM6  
composite G2 2.044
G3 2.024
G3B3 2.030
CBS-Q 1.991

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 -4.866 -0.248 -0.248 -0.125 -0.252 -0.252 0.506 0.251 0.251 -0.493 0.473 0.187 0.389 0.475 0.501 0.531 0.533
ROHF   -0.180 -0.180 -0.342 -0.449 -0.449 0.337 0.069 0.069     -0.002 0.197 0.283 0.321 0.342 0.343
density functional LSDA -2.420 2.056 2.056 1.879 1.826 1.826 2.749 2.466 2.466 1.869   2.294 2.627   2.752 2.807  
SVWN   2.056     1.826   2.749       3.349            
BLYP -3.175 1.238 1.238 1.056 1.011 1.011 2.027 1.652 1.652 1.064   1.498 1.849        
B1B95 -3.244 1.211 1.211 1.045 0.987 0.987 1.818 1.522 1.522 1.010   1.417 1.671   1.812 1.846  
B3LYP -3.085 1.373 1.373 1.191 1.143 1.143 2.059 1.745 1.745 1.181 2.021 1.608 1.918 2.021 2.060 2.107 2.113
B3LYPultrafine         1.143                     2.107  
B3PW91 -3.082 1.424 1.424 1.230 1.179 1.179 1.970 1.722 1.722 1.209   1.607 1.864        
mPW1PW91 -3.146 1.379 1.379 1.184 1.132 1.132 1.922 1.663 1.663 1.159   1.556 1.806        
M06-2X     0.916   0.916                        
PBEPBE -3.060 1.417 1.417 1.228 1.179 1.179 2.091 1.756 1.756 1.218   1.630 1.931        
PBE1PBE         1.122                        
HSEh1PBE   2.503     1.109               3.010        
TPSSh         1.072   1.865     1.112     1.751        
wB97X-D     1.322   1.081   1.899   1.622   1.866 1.899 1.758     1.921  
B97D3   1.314     1.071       1.651             2.005  
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         0.420     1.075     1.348            
MP2=FULL                               1.746  
ROMP2 -6.971 -2.601 -2.601 -2.771 -3.993 -3.993 -3.235 -3.635 -3.635 -4.594   -3.521 -4.065   -3.291    
MP3=FULL         0.365   1.281                    
MP4         0.625               1.461        
B2PLYP         1.793                        
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   0.609 0.609 0.480 0.614 0.614 1.485 1.234 1.234 0.924   1.143 1.585        
Coupled Cluster CCD   0.834 0.834 0.301 0.360 0.360 1.263 0.986 0.986 0.680   0.867 1.340   1.374 1.563  
CCSD         0.616                        
CCSD(T)=FULL         0.678                        
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 0.452 0.314 0.497 0.394 0.517 0.521
density functional B3LYP 1.723 1.665 1.783 1.765 1.872 1.861
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.