National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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XOlder CCCBDB versions
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XIII Vibrations
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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 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
semi-empirical PM6  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
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  
SVWN   8.994         9.488       9.446        
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     8.574   8.574                    
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       8.482       8.450   8.458
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 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    
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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) 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 7.270   7.332   7.284 7.404
density functional B3LYP 8.329   8.374   8.291 8.580
Moller Plesset perturbation MP2 7.629   7.686   7.600 7.762
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.