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Calculated Electron Affininty for PF (phosphorus monofluoride)

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Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.785
CBS-Q 0.728

Electron Affinities 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 -9.842 -0.785 -1.090 -0.288 -0.826 -0.826 -0.259 -0.388   -0.872   -0.504 -0.800 -0.687   -0.189     -0.316
density functional LSDA -6.258     1.012 0.627     1.227                      
BLYP   -0.262 -0.482 0.297 -0.068 -0.068 0.863 0.558         -0.137 0.270          
B3LYP   0.019 -0.230 0.557 0.140 0.141 0.947 0.707   0.114   0.624 0.097 0.424   0.987      
B3LYPultrafine                                 0.906    
B3PW91   0.081 -0.176 0.573 0.151 0.151 0.850 0.648   0.122     0.131 0.397          
mPW1PW91   0.093     0.146 0.146 0.833 0.630         0.129 0.374          
M06-2X     -0.190   0.169                            
PBE1PBE         0.089                            
HSEh1PBE   1.510     0.139   0.846             0.374          
TPSSh         0.098   0.804     0.070       0.345          
wB97X-D     -0.127   0.189   0.892   0.677     0.603 0.892 0.414     0.830    
B97D3   -0.120     -0.007   0.814   0.538   0.718 0.471   0.278     0.780    
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   -0.720 -0.885 -0.154 -0.472 -0.471 0.289 0.006   -0.181   -0.013 -0.412 0.077 0.394 0.552   0.663  
MP2=FULL   -0.718     -0.475 -0.475 0.285 0.010         -0.412   0.392        
MP3=FULL         -0.424   0.299                        
MP4         -0.450                 0.228          
B2PLYP         -0.116                 0.243          
Configuration interaction CID         -0.500     -0.052                      
CISD         -0.521                            
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   -0.686     -0.461 -0.461 0.298 0.017 0.017       -0.385            
QCISD(T)         -0.456                            
Coupled Cluster CCD         -0.422     0.046                      
CCSD         -0.453                            
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

Electron Affinities 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 0.081 -0.503 0.068 -0.471 -0.280 -0.298     -0.628
density functional B3LYP 0.976 0.529 0.972 0.556 0.593 0.563     0.504
PBEPBE                 0.407
Moller Plesset perturbation MP2 0.219 -0.010 0.271 0.062 -0.183 -0.153     0.164
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.