National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BeS (beryllium sulfide)

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 G4 9.214
CBS-Q 9.236

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.176 7.939 7.805 7.859 7.712 7.712 7.755 7.770 7.770 7.617 7.727 7.673 7.670   7.679
density functional LSDA 8.318 7.176 9.988 10.004 9.883 9.883 9.946 9.971 9.971 9.833   9.853 9.929 9.928  
SVWN   10.088     9.883   9.946       9.953        
BLYP   9.214 9.111 9.126 9.002 9.002 9.088 9.108 9.108 8.951   8.988      
B1B95 7.510 6.625 9.143 9.162 9.028 9.035 9.090 9.098 9.098 8.977   9.011 9.033 9.063  
B3LYP 7.488 9.306 9.201 9.221 9.092 9.092 9.163 9.182 9.182 9.035 9.150 9.070 9.124   9.133
B3LYPultrafine         9.092                   9.133
B3PW91   9.332 9.220 9.244 9.105 9.105 9.150 9.157 9.157 9.036          
mPW1PW91 7.734 9.263 9.172 9.198 9.033 9.033 9.081 9.088 9.110 8.983     9.047    
M06-2X     9.080   9.080                    
PBEPBE   9.385 9.275 9.297 9.163 9.163 9.227 9.237 9.237 9.097   9.141 9.173    
PBE1PBE         9.055                    
HSEh1PBE   9.277     9.048   9.098           9.042    
TPSSh         9.053   9.099     8.982     9.045    
wB97X-D     9.082   8.961   9.009   9.015   9.008 9.009 8.963   8.972
B97D3   9.236     9.002       9.073           9.028
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   8.863 8.837 8.801 8.825 8.825 8.882 8.923 8.924 9.027 8.835 8.874 9.107 9.037 9.159
MP2=FULL   8.868     8.839 8.839 8.896 8.937 8.937            
MP3         8.661                    
MP3=FULL         8.669   8.723                
MP4         8.859               9.108    
B2PLYP         8.968               9.072    
Configuration interaction CID         8.513     8.593              
CISD         8.542                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   8.885     8.726 8.726 8.774 8.803 8.803     8.740 8.905    
QCISD(T)         8.829                    
Coupled Cluster CCD         8.633     8.719       8.656      
CCSD         8.669                    
CCSD(T)                       8.822 9.039 8.972 9.087
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 aug-cc-pVDZ aug-cc-pVTZ

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 7.954 7.714 7.917 7.728 7.938 7.840
density functional B3LYP 9.218 9.010 9.162 8.998 9.258 9.210
Moller Plesset perturbation MP2 8.800 8.844 8.853 8.911 8.819 8.705
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.