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Calculated Ionization Energy for BeN (Beryllium mononitride)

20 09 09 14 00
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
composite G2 8.751
G3 8.849
G3B3 8.869
CBS-Q 8.767

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 6.318 8.023 8.023 8.070 8.652 8.652 8.736 8.703 8.703 8.634   8.374 8.695 8.703 8.705 8.744 8.715 8.711 8.712
density functional LSDA 7.867 9.111 9.111 9.172 9.091 9.091 9.221 9.181 9.181 9.077   9.203 9.151 9.193   9.242 9.213    
BLYP 7.363 8.555 8.555 8.622 8.537 8.537 8.689 8.622 8.622 8.527   8.668 8.607 8.639          
B1B95 7.452 8.662 8.662 8.730 8.643 8.643   8.706 8.706 8.622   8.743 8.702 8.707   8.801 8.725    
B3LYP 7.621 8.811 8.811 8.879 8.784 8.784 8.912 8.857 8.857 8.771   8.895 8.846   8.878 8.937 8.891 8.889  
B3LYPultrafine         8.784               8.846 8.868   8.937 8.891    
B3PW91 7.675 8.857 8.857 8.927 8.828 8.828 8.933 8.882 8.882 8.807   8.919 8.876 8.888          
mPW1PW91 7.673 8.860 8.860 8.932 8.828 8.828 8.936 8.882 8.882 8.805   8.924 8.879 8.886   8.953 8.904    
M06-2X 7.461 8.683 8.683 8.746   8.688 8.797 8.769 8.769 8.679   8.783 8.740 8.785   8.810 8.802    
PBEPBE 7.508 8.705 8.705 8.771 8.683 8.683 8.817 8.751 8.751 8.664   8.801 8.747 8.763   8.840 8.789    
PBEPBEultrafine         8.683               8.747 8.763   8.840 8.789    
PBE1PBE 7.622 8.831 8.831 8.900 8.798 8.798 8.907 8.853 8.853 8.775   8.896 8.852 8.858   8.925 8.876    
HSEh1PBE 7.611 8.757 8.826 8.892 8.792 8.792   8.849 8.849 8.770   8.891 8.847 8.786   8.921 8.873    
TPSSh         8.304   8.410             8.376          
wB97X-D     8.637   8.587   8.691   8.637     8.695 8.691 8.645     8.660    
B97D3   8.449     8.421   8.524   8.460   8.499 8.497   8.463     8.488    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.765 8.711 8.711 8.829 7.747 8.611 8.723 7.826 8.681 8.637   8.701 8.670 8.730 8.747 8.772 8.759 8.762  
MP2=FULL 6.764 8.712 8.712 8.830 8.614 8.614 8.726 8.689 8.689 8.640   8.702 8.672 8.735 8.767 8.766 8.764 8.782  
MP3         8.632                            
MP3=FULL         7.760   7.854                        
MP4         8.609       8.679     8.709 8.675 8.739   8.787 8.771    
MP4=FULL         8.611       8.687       8.677 8.742   8.778 8.775    
B2PLYP         8.646                            
Configuration interaction CID   8.721 8.721 8.843 8.641     8.710                      
CISD         8.615     8.684                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.470 8.470 8.566 8.593 8.593 8.704 8.670 8.670 8.647   8.696 8.655 8.738   8.762 8.768    
QCISD(T)         8.675                 8.726   8.860 8.760    
Coupled Cluster CCD   8.747 8.747 8.875 8.648 8.648 8.757 8.718 8.718 8.683   8.746 8.709 8.772   8.812 8.800    
CCSD         8.598             8.650   8.748 8.773   8.777 8.786  
CCSD=FULL         8.607             8.654   8.761 8.798 8.754 8.790 8.811  
CCSD(T)         8.597             8.645 8.772 8.737 8.763 8.869 8.770 8.778  
CCSD(T)=FULL         8.598             8.647 8.673 8.746 8.786 8.766 8.780 8.801  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 8.279 8.851 8.151 8.791 8.107 8.080     8.707
density functional B3LYP 9.048 8.919 8.991 8.866 9.016 8.979     8.883
PBEPBE                 8.782
Moller Plesset perturbation MP2 9.002 8.857 8.972 8.793 8.914 8.899     8.741
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.