National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
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 AlF (Aluminum monofluoride)

Experimental Ionization Energy is 9.73 ± 0.01 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 G4 9.856
CBS-Q 9.720

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 4.300 8.564 8.491 8.875 8.526 8.526 8.634 8.621 8.621 8.482 8.635 8.741 8.569 8.532 8.645 8.562 8.531
density functional LSDA 5.982 7.984 10.018 10.347 10.110 10.110 10.290 10.217 10.217 10.110   10.275 10.215   10.304    
SVWN   10.042     10.110   10.290       10.274            
BLYP 5.248 9.401 9.391 9.672 9.467 9.467 9.671 9.567 9.568 9.471   9.606 9.582        
B1B95 5.391 7.523 9.365 9.713 9.410 9.458 9.616 9.551 9.551 9.440   9.636 9.480     9.489  
B3LYP 5.470 9.595 9.575 9.882 9.645 9.643 9.822 9.743 9.743 9.636 9.802 9.805 9.741 9.728 9.833 9.761 9.736
B3LYPultrafine         9.643                     9.760  
B3PW91 5.460 9.475 9.447 9.785 9.527 9.527 9.681 9.623 9.623 9.506   9.701 9.604        
mPW1PW91 5.417 9.429 9.429 9.766 9.477 9.477 9.628 9.567 9.592 9.476   9.649 9.546        
M06-2X     9.559   9.559                        
PBEPBE 5.315 9.443 9.431 9.717 9.500 9.500 9.683 9.592 9.592 9.492   9.648 9.595        
PBE1PBE         9.506                        
HSEh1PBE   9.467     9.507   9.664           9.583        
TPSSh         9.443   9.601     9.424     9.520        
wB97X-D     9.355   9.543   9.697   9.646   9.668 9.697 9.617     9.620  
B97D3   9.530     9.634       9.733             9.754  
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 4.394 8.827 8.983 9.171 9.120 9.120 9.317 9.204 9.204 9.216 9.280 9.287 9.329 9.362 9.345 9.370 9.379
MP2=FULL   8.834     9.149 9.149 9.346 9.239 9.240 9.272   9.297 9.365 9.406      
MP3         9.344                        
MP3=FULL         9.367   9.552                    
MP4         9.368               9.569        
B2PLYP         9.442               9.573        
Configuration interaction CID         9.221     9.285                  
CISD         9.203                        
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   9.004     9.389 9.389 9.592 9.478 9.478 9.484   9.585 9.587        
QCISD(T)         9.404                        
Coupled Cluster CCD         9.421     9.509       9.629          
CCSD         9.407                        
CCSD(T)                         9.608        
CCSD(T)=FULL         9.427                        
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 9.179 8.730 9.048 8.666 9.059 8.930
density functional B3LYP 10.034 9.694 9.909 9.632 9.929 9.919
Moller Plesset perturbation MP2 9.524 9.398 9.435 9.355 9.395 9.274
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.