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 BeN (Beryllium mononitride)

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 8.751
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
SVWN   9.111     9.091 9.091 9.222 9.181 9.181 9.077 9.345 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 19.100 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       8.637       8.645     8.660  
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
Moller Plesset perturbation MP2 6.765 8.711 8.711 8.829 7.754 8.611 8.723 8.674 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 8.279 8.851 8.151 8.791 8.107 8.080
density functional B3LYP 9.048 8.919 8.991 8.866 9.016 8.979
Moller Plesset perturbation MP2 9.002 8.857 8.972 8.793 8.914 8.899
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.