National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for LiBr (Lithium Bromide)

Experimental Ionization Energy is 9.3 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 G3B3 9.207
G4 9.206
CBS-Q 9.221

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 6.486 7.830 7.901 8.146 8.078 8.078 8.127 8.135 8.135 8.038 8.057     8.101 8.063
density functional LSDA 8.706 2.767 9.807 9.962 9.950 9.950 10.016 10.068 10.068 9.957   9.930 10.040 10.026  
SVWN   9.661         10.016       10.003        
BLYP 7.819 8.768 8.895 9.044 9.019 9.019 9.107     9.011          
B1B95 7.863 2.526 8.929 9.099 8.995 9.083           9.059 9.072    
B3LYP 7.923 8.932 9.063 9.219 9.201 9.201 9.274 9.303 9.303 9.192 9.236 9.182 9.268 9.266 9.276
B3LYPultrafine         9.201                   9.276
B3PW91 7.888 8.930 9.053 9.219 9.197 9.197 9.247 9.275 9.275 9.178          
mPW1PW91 7.855 8.924 9.041 9.202 9.178 9.178 9.230 9.253 9.253 9.156          
M06-2X     9.182   9.182                    
PBEPBE 7.958 8.909 9.023 9.181 9.152 9.152 9.221 9.250 9.250 9.134          
PBE1PBE         9.162                    
HSEh1PBE   8.909     9.159   9.214           9.200    
TPSSh         9.167   9.217     9.144     9.200    
wB97X-D     8.936   9.072   9.125   9.124   9.057 9.125 9.088   9.090
B97D3   8.757     9.030       9.124           9.093
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 6.829 8.186 8.653 8.500 8.869 8.869 8.931 8.885 8.885 8.996 8.842 8.827 9.120 8.997 9.173
MP2=FULL 6.829 8.186 8.658 8.499 8.903 8.903 8.966 8.934 8.934 9.081     9.157    
MP3         8.810                    
MP3=FULL         8.827   8.890                
MP4   8.224     8.794       8.821            
B2PLYP         9.039                    
Configuration interaction CID   8.177     8.714                    
CISD   8.195     8.708                    
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   8.218   8.533 8.767 8.767 8.829 8.783 8.783 8.884   8.709 8.971    
QCISD(T)         8.784                    
Coupled Cluster CCD   8.193   8.514 8.771 8.771 8.833 8.784 8.784 8.892   8.711      
CCSD(T)                       8.728 9.032 8.914 9.086
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 7.978   8.048   7.983 8.036
density functional B3LYP 9.019   9.077   9.066 9.157
Moller Plesset perturbation MP2 8.341   8.417   8.333 8.405
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.