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Release 22May 2022
NIST Standard Reference Database 101
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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 PM3  
composite G2 9.780
G3 9.847
G3B3 9.846
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 8.559
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      
BLYP 5.247 9.403 9.393 9.672 9.467 9.467 9.671 9.567 9.567 9.471     9.606 9.582          
B1B95 5.442   9.340 9.658 9.410 9.410 9.561 9.490 9.490 9.389     9.583 9.480     9.489    
B3LYP 5.470 9.596 9.576 9.881 9.644 9.644 9.821 9.743 9.743 9.637   9.802 9.805 9.741 9.728 9.832 9.761 9.736  
B3LYPultrafine         9.643                       9.760    
B3PW91 5.460 9.476 9.448 9.785 9.528 9.528 9.681 9.623 9.623 9.507     9.701 9.604          
mPW1PW91 5.418 9.458 9.430 9.766 9.503 9.503 9.653 9.592 9.592 9.477     9.675 9.571          
M06-2X     9.465   9.560           9.648                
PBEPBE 5.315 9.445 9.432 9.717 9.501 9.501 9.683 9.592 9.592 9.492     9.648 9.595          
PBE1PBE         9.507                            
HSEh1PBE   9.468     9.507   9.664             9.583          
TPSSh         9.443   9.601     9.424       9.521          
wB97X-D     9.355   9.544   9.697   9.645     9.667 9.853 9.617     9.621    
B97D3   9.532     9.634   9.815   9.733   9.752 9.783   9.737     9.754   9.748
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 4.389 8.834 9.012 9.176 9.149 9.149 9.346 9.239 9.239 9.272     9.297 9.366 9.406     9.398  
MP3         9.344                            
MP3=FULL         9.367   9.552                        
MP4         9.368                 9.569          
B2PLYP         9.442                 9.573          
B2PLYP=FULLultrafine         9.450               9.609 9.584     9.610    
Configuration interaction CID   8.974 9.152 9.335 9.221     9.285                      
CISD   8.936 9.126 9.294 9.203     9.269                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.004 9.249 9.377 9.389 9.389 9.592 9.478 9.478 9.484     9.585 9.587          
QCISD(T)         9.404               9.591 9.605   9.648 9.642    
Coupled Cluster CCD   9.067 9.290 9.448 9.421 9.421 9.617 9.509 9.509 9.505     9.629 9.606   9.649 9.630    
CCSD         9.407                            
CCSD(T)                         9.598 9.608   9.652 9.645    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 9.179 8.730 9.048 8.666 9.059 8.930     8.530
density functional B3LYP 10.034 9.694 9.909 9.632 9.930 9.918     9.728
PBEPBE                 9.585
Moller Plesset perturbation MP2 9.524 9.398 9.435 9.355 9.395 9.274     9.306
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.