return to home page

XVII.C.1.

Calculated Ionization Energy for BeCl (beryllium chloride)

Experimental Ionization Energy is 9.5 ± 0.5 eV
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 PM3  
PM6  
composite 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                      
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                          
B3PW91 8.227 9.086 8.931 9.067 8.818 8.818 8.860 8.837 8.837 8.765                
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                          
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          
HSEh1PBE         8.786                          
Moller Plesset perturbation MP2FC 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    
MP2FU   8.736     8.504 8.504 8.553 8.573 8.573                 8.599
MP3         8.540                          
MP4         8.500                          
B2PLYP         8.631   8.688                      
Configuration interaction CID         8.554     8.612                    
CISD         8.545                          
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    
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 MP2FC 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.