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Calculated Ionization Energy for PF (phosphorus monofluoride)

20 09 09 14 00
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.
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Ionization Energies in eV
Methods with predefined basis sets
composite G4 9.645

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 8.757 9.693 9.273 10.109 9.293 9.293 9.478 9.397   9.170   9.429 9.492 9.266   9.521     9.294
density functional LSDA 6.485     10.455 9.937     10.110                      
BLYP   9.356 9.102 9.744 9.254 9.254 9.574 9.435         9.371 9.390          
B3LYP   9.724 9.425 10.119 9.546 9.544 9.821 9.700   9.475   9.776 9.683 9.637   9.855      
B3LYPultrafine                                 9.699    
B3PW91   9.863 9.554 10.238 9.652 9.652 9.897 9.799   9.583     9.804 9.727          
mPW1PW91   9.859     9.640 9.640 9.884 9.785         9.791 9.705          
M06-2X     9.477   9.526                            
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   9.800   9.710     9.748 9.800 9.615     9.657    
B97D3   9.642     9.471   9.735   9.639   9.614 9.686   9.569     9.633    
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   9.214 9.033 9.655 9.222 9.222 9.502 9.325   9.337   9.469 9.435 9.494 9.554 9.671   9.592  
MP2=FULL   9.208     9.210 9.210 9.488 9.322         9.428   9.542        
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) 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   9.163     9.196 9.196 9.467 9.309 9.309       9.432            
QCISD(T)         9.176                            
Coupled Cluster CCD         9.251     9.356                      
CCSD         9.230                            
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 10.526 9.536 10.342 9.460 10.426 10.188     9.241
density functional B3LYP 10.483 9.785 10.331 9.714 10.393 10.222     9.628
PBEPBE                 9.581
Moller Plesset perturbation MP2 10.066 9.590 9.930 9.529 9.979 9.808     9.490
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.