National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 NaBr (Sodium Bromide)

Experimental Ionization Energy is 8.3 ± 0.1 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
composite G2 8.512
G3B3 8.623
G4 8.613
CBS-Q 8.501

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 3.760 7.091 7.283 7.465 7.411 7.411 7.520 7.456 7.456 7.387   7.399   7.395 7.460 7.400 7.399
density functional LSDA 5.896 1.972 9.275 9.368 9.368 9.368   9.489 9.489 9.395       9.457 9.462    
BLYP 4.881 8.116 8.356 8.424 8.415 8.415 8.561 8.535 8.535 8.438       8.509      
B1B95 4.662       8.453 8.555               8.420      
B3LYP 5.077   8.503 8.580 8.577 8.577 8.709 8.677 8.677 8.593   8.640 8.572 8.648 8.674 8.664  
B3LYPultrafine                               8.664  
B3PW91 5.130 8.201 8.454 8.564 8.558 8.558 8.662 8.629 8.629 8.561       8.591      
mPW1PW91 5.102 8.211 8.456 8.554 8.547 8.547 8.653 8.610 8.610 8.545       8.572      
M06-2X     8.394   8.574           8.609            
PBEPBE 5.081 8.235 8.468 8.559 8.546 8.546 8.670 8.641 8.641 8.554       8.607      
PBE1PBE         8.534                        
HSEh1PBE   8.209     8.532   8.642             8.571      
TPSSh         8.534   8.636     8.533       8.565      
wB97X-D     8.310   8.434   8.551   8.482     8.432 8.551 8.450   8.458  
B97D3   8.069     8.399   8.529   8.492   8.497 8.450   8.462   8.475 8.476
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3.819 7.418 8.044 7.806 8.195 8.195 8.321 8.186 8.186 8.334   8.164 8.138   8.355    
MP2=FULL 3.850 7.417 8.055 7.803 8.229 8.229 8.354 8.241 8.241 8.410              
MP3         8.133                        
MP3=FULL         8.150   8.275                    
MP4   7.451     8.115       8.119                
B2PLYP         8.396                 8.514      
B2PLYP=FULLultrafine         8.407               8.375 8.528   8.563  
Configuration interaction CID   7.411     8.038                        
CISD   7.428     8.032                        
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   7.449   7.840 8.090 8.090 8.215 8.083 8.083 8.220     8.017 8.287      
QCISD(T)         8.105                        
Coupled Cluster CCD   7.426   7.822 8.094 8.094 8.219 8.084 8.084 8.227     8.020 8.296      
CCSD         8.089                        
CCSD(T)                         8.034 8.346 8.268 8.412  
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 aug-cc-pVDZ aug-cc-pVTZ 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 7.270   7.332   7.284 7.404     7.416
density functional B3LYP 8.329   8.374   8.291 8.580     8.668
PBEPBE                 8.626
Moller Plesset perturbation MP2 7.629   7.686   7.600 7.762     8.441
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.