National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for PF (phosphorus monofluoride)

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
semi-empirical PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -9.842 -0.785 -1.090 -0.288 -0.826 -0.826 -0.259 -0.388 -0.388 -0.872 -0.504 -0.800 -0.687 -0.520 -0.189 -0.318 -0.340
density functional LSDA -6.258 3.049 0.225 1.012 0.627 0.627 1.465 1.227 1.227 0.614   0.567 0.959   1.503    
SVWN   0.458         1.465       1.146            
BLYP   -0.262 -0.482 0.297 -0.068 -0.068 0.863 0.558 0.558 -0.081   -0.137 0.270        
B1B95 -6.438 2.214 -0.350 0.392 0.015 -0.029 0.683 0.460 0.460 -0.058   -0.052 0.242   0.779    
B3LYP -6.535 0.019 -0.230 0.557 0.140 0.141 0.947 0.707 0.707 0.114 0.624 0.097 0.424 0.630 0.987 0.907 0.887
B3LYPultrafine         0.140                     0.906  
B3PW91   0.081 -0.176 0.573 0.151 0.151 0.850 0.648 0.648 0.122   0.131 0.397        
mPW1PW91 -8.448 0.093 -0.201 0.551 0.146 0.146 0.833 0.630 0.603 0.085   0.129 0.374        
M06-2X     0.169   0.169                        
PBEPBE   -0.111 -0.340 0.411 0.036 0.036 0.868 0.590 0.590 0.020   -0.015 0.322        
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       0.677       0.414     0.830  
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   -0.720 -0.885 -0.154 -0.471 -0.471 0.289 0.006 0.006 -0.181 -0.013 -0.412 0.077 0.394 0.552 0.616 0.663
MP2=FULL   -0.718     -0.475 -0.475 0.285 0.010 0.010     -0.412   0.392      
MP3         -0.417                        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -0.686     -0.461 -0.461 0.298 0.017 0.017     -0.385 0.130        
QCISD(T)         -0.456                        
Coupled Cluster CCD         -0.422     0.046       -0.348          
CCSD         -0.453                        
CCSD(T)                       -0.387 0.160   0.621 0.707  
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.081 -0.503 0.068 -0.471 -0.280 -0.298
density functional B3LYP 0.976 0.529 0.972 0.556 0.593 0.563
Moller Plesset perturbation MP2 0.219 -0.010 0.271 0.062 -0.183 -0.153
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.