National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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 PF (phosphorus monofluoride)

Experimental Ionization Energy is 9.6 ± 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 9.645
CBS-Q 9.593

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 8.757 9.693 9.273 10.109 9.293 9.293 9.478 9.397 9.397 9.170 9.429 9.492 9.266 9.251 9.521 9.298 9.260
density functional LSDA 6.485 6.981 9.805 10.455 9.937 9.937 10.216 10.110 10.110 9.883   10.068 10.066   10.252    
SVWN   10.082         10.216       10.185            
BLYP   9.356 9.102 9.744 9.254 9.254 9.574 9.435 9.435 9.204   9.371 9.390        
B1B95 6.286 6.845 9.409 10.150 9.479 9.523 9.772 9.682 9.682 9.452   9.675 9.541        
B3LYP 6.285 9.724 9.425 10.119 9.546 9.544 9.821 9.700 9.700 9.475 9.776 9.683 9.637 9.645 9.855 9.700 9.667
B3LYPultrafine         9.544                     9.699  
B3PW91   9.863 9.554 10.238 9.652 9.652 9.897 9.799 9.799 9.583   9.804 9.727        
mPW1PW91 8.456 9.859 9.570 10.274 9.640 9.640 9.884 9.785 9.812 9.595   9.791 9.705        
M06-2X     9.526   9.526                        
PBEPBE   9.589 9.326 9.969 9.469 9.469 9.761 9.638 9.638 9.422   9.595 9.584        
PBE1PBE         9.636                        
HSEh1PBE   8.350     9.574   9.824           9.643        
TPSSh         9.595   9.845     9.534     9.680        
wB97X-D     9.474   9.561       9.710       9.615     9.657  
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   9.214 9.033 9.655 9.222 9.222 9.502 9.325 9.325 9.337 9.469 9.435 9.494 9.554 9.671 9.593 9.592
MP2=FULL   9.208     9.210 9.210 9.488 9.322 9.322     9.428   9.542      
MP3         9.303                        
MP3=FULL         9.289   9.535                    
MP4         9.139               9.437        
B2PLYP         9.363               9.516        
Configuration interaction CID         9.273     9.376                  
CISD         9.246                        
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   9.163     9.196 9.196 9.467 9.309 9.309     9.432 9.517        
QCISD(T)         9.176                        
Coupled Cluster CCD         9.251     9.356       9.497          
CCSD         9.230                        
CCSD(T)                       9.415 9.523   9.671 9.627  
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 10.526 9.536 10.342 9.460 10.426 10.188
density functional B3LYP 10.483 9.785 10.331 9.714 10.393 10.222
Moller Plesset perturbation MP2 10.066 9.590 9.930 9.529 9.979 9.808
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.