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Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BeCl (beryllium monochloride)

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 1.357
G3 1.350
G4 1.314
CBS-Q 1.305

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 -3.545 -0.068 -0.264 -0.230 -0.567 -0.567 0.137 -0.021 -0.022 -0.594 0.218 -0.160 0.005 0.041   0.134 0.124 -0.002
density functional LSDA -2.100 4.363 1.115 1.103 0.887 0.887 1.635 1.457 1.457 0.879   1.265 1.487   1.654      
SVWN   1.242     0.887   1.635       1.671              
BLYP -2.595 0.654 0.527 0.526 0.304 0.304 1.089 0.853 0.853 0.309   0.658            
B1B95 -2.446 3.482 0.581 0.595 0.335 0.353 1.016 0.841 0.841 0.322   0.696     1.020      
B3LYP -2.404 0.836 0.693 0.698 0.453 0.453 1.180 0.986 0.986 0.449 1.200 0.812 1.015 1.051   1.165 1.157 1.008
B3LYPultrafine         0.453                     1.165    
B3PW91 -2.426 0.839 0.696 0.690 0.444 0.444 1.065 0.930 0.930 0.423   0.788 0.943          
mPW1PW91 -2.467 0.835 0.662 0.654 0.431 0.431 1.062 0.917 0.891 0.380     0.907          
M06-2X     0.443   0.443                          
PBEPBE -2.544 0.760 0.633 0.618 0.399 0.399 1.110 0.913 0.913 0.382   0.747 0.934          
PBE1PBE         0.394                          
HSEh1PBE   0.791     0.391   1.046           0.913          
TPSSh         0.477   1.091     0.455     0.967          
wB97X-D     0.752   0.500   1.154   1.002   1.203 1.154 1.017     1.136    
B97D3   1.062     0.657       1.214             1.389    
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
Moller Plesset perturbation MP2 -3.386 0.273 0.117 0.156 -0.065 -0.065 0.732 0.583 0.583 0.164 0.717 0.432 0.770   0.925 0.968    
MP2=FULL -3.383 0.277     -0.074 -0.074 0.728 0.584 0.584                 0.745
MP3         0.127                          
MP3=FULL         0.117   0.880                      
MP4         0.208                          
B2PLYP         0.253               0.906          
Configuration interaction CID         0.039     0.632                    
CISD         0.037                          
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
Quadratic configuration interaction QCISD   0.606     0.269 0.269 0.973 0.867 0.867     0.723 1.003          
QCISD(T)         0.281                          
Coupled Cluster CCD         0.269     0.865       0.723            
CCSD         0.272                          
CCSD(T)                       0.741 1.042   1.218 1.224    
CCSD(T)=FULL         0.271                          
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

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 0.255 -0.087 0.331 0.011 0.207 0.656
density functional B3LYP 1.155 0.878 1.215 0.959 1.119 1.578
Moller Plesset perturbation MP2 0.640 0.533 0.754 0.645 0.523 1.054
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.