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Calculated Ionization Energy for BeCl (beryllium monochloride)

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.
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 8.603 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      
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   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 8.798 8.798 8.860 8.842 8.842 8.755   8.853 8.805 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     8.798   8.693                              
PBEPBE 8.068 8.959 8.822 8.937 8.717 8.717 8.780 8.754 8.754 8.670     8.725 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   8.620   8.602     8.664   8.620 8.562     8.569    
B97D3   8.620     8.383   8.436   8.406   8.372       8.375     8.392    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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 8.639 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.