National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BeCl (beryllium chloride)

Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 8.660
G3 8.763
G4 8.759
CBS-Q 8.697

Ionization Energies 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 7.928 8.935 8.738 8.915 8.626 8.626 8.661 8.647 8.647 8.562 8.655 8.643 8.600 8.588   8.605 8.588 8.589
density functional LSDA 8.378 5.918 9.166 9.281 9.066 9.066 9.127 9.115 9.115 9.022   9.101 9.079   9.151      
SVWN   9.309     9.066   9.127       9.123              
BLYP 7.932 8.818 8.683 8.797 8.597 8.597 8.675 8.656 8.656 8.563   8.635            
B1B95 8.046 5.833 8.734 8.865 8.635 8.617 8.667 8.652 8.652 8.565   8.656     8.715      
B3LYP 8.168 9.046 8.893 9.026 8.797 8.798 8.860 8.842 8.842 8.755 8.853 8.830 8.799 8.791   8.808 8.793 8.788
B3LYPultrafine         8.798                     8.808    
B3PW91 8.227 9.086 8.931 9.067 8.818 8.818 8.860 8.837 8.837 8.765   8.844 8.798          
mPW1PW91 8.230 9.065 8.932 9.074 8.790 8.790 8.836 8.811 8.836 8.761     8.795          
M06-2X     8.693   8.693                          
PBEPBE 8.068 8.959 8.822 8.937 8.717 8.717 8.780 8.754 8.754 8.670   8.754 8.710          
PBE1PBE         8.792                          
HSEh1PBE   9.060     8.786   8.833           8.767          
TPSSh         8.739   8.781     8.687     8.717          
wB97X-D     8.706   8.574       8.602       8.562     8.569    
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 7.596 8.735 8.618 8.713 8.509 8.509 8.558 8.572 8.572 8.564 8.567 8.590 8.619   8.687 8.645    
MP2=FULL 7.594 8.736     8.504 8.504 8.553 8.573 8.573                 8.599
MP3         8.540                          
MP3=FULL         8.536   8.584                      
MP4         8.500                          
B2PLYP         8.631               8.671          
Configuration interaction CID         8.554     8.612                    
CISD         8.545                          
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   8.754     8.534 8.534 8.583 8.602 8.602     8.618 8.654          
QCISD(T)         8.515                          
Coupled Cluster CCD         8.550     8.612       8.628            
CCSD         8.542                          
CCSD(T)                       8.605 8.648   8.709 8.679    
CCSD(T)=FULL         8.514             8.604 8.635   8.706 8.666    
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.073 8.726 9.034 8.700 9.044 8.579
density functional B3LYP 9.154 8.850 9.101 8.821 9.164 8.656
Moller Plesset perturbation MP2 8.892 8.689 8.840 8.657 8.826 8.299
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.