National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for P (Phosphorus atom)

Experimental Electron Affinity is 0.74651 ± 0.0003 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 0.603
G2MP2 0.552
G2 0.638
G3 0.710
G3B3 0.723
G3MP2 0.657
G4 0.687
CBS-Q 0.698

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 -9.101 -1.191 -1.138 -0.945 -0.886 -0.886 -0.415 -0.418 -0.419 -0.799 -0.715 -1.110 -0.718 -0.500 -0.366 -0.323 -0.323
ROHF   -1.192 -1.201 -0.947 -0.947 -0.947 -0.491 -0.480 -0.480     -1.200 -0.838 -0.625 -0.477 -0.456 -0.459
density functional LSDA -7.065 2.638 0.539 0.794 0.813 0.813 1.443 1.426 1.426 0.855   0.550 1.038   1.460 1.500  
SVWN                     1.091            
BLYP -7.740 -0.166 -0.157 0.107 0.126 0.126 0.844 0.766 0.765 0.174   -0.145 0.349        
B1B95 -7.648 1.656 -0.163 0.069 0.074 0.087 0.653 0.617 0.617 0.129   -0.145 0.237   0.665 0.690  
B3LYP -7.558 0.008 0.020 0.265 0.286 0.286 0.906 0.868 0.867 0.333 0.534 0.030 0.484 0.724 0.925 0.962 0.960
B3LYPultrafine         0.286                     0.962  
B3PW91 -7.519 0.042 0.054 0.255 0.281 0.281 0.792 0.785 0.785 0.331   0.054 0.458        
mPW1PW91 -7.566 0.016 0.011 0.208 0.254 0.254 0.756 0.740 0.724 0.288   0.029 0.423   0.772 0.805  
M06-2X     0.238                            
PBEPBE -7.648 -0.055 -0.047 0.180 0.203 0.203 0.818 0.757 0.757 0.254   -0.044 0.393   0.844 0.881  
PBE1PBE         0.209                        
TPSSh         0.248   0.747     0.297     0.418        
wB97X-D     0.096   0.309   0.835   0.814   0.515 0.835 0.475     0.885  
B97D3   -0.095     0.125   0.745   0.652             0.809  
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 -9.101 -0.969 -0.915 -0.672 -0.630 -0.630 -0.041 -0.083 -0.083 -0.204 -0.380 -0.756 -0.067 0.284 0.266 0.466 0.541
MP2=FULL -9.108 -0.964 -0.913 -0.668 -0.628 -0.628 -0.040 -0.081 -0.081 -0.205   -0.752 -0.068 0.280 0.269 0.467 0.537
ROMP2 -9.101 0.055 -2.787 -1.258 -2.495 -2.495 -2.052 -2.112 -2.112 -3.048   -2.928 -3.110   -2.299    
MP3         -0.636   -0.660                    
MP3=FULL         -0.637                        
MP4   -0.924     -0.627       -0.068       0.041     0.670  
B2PLYP                         0.254        
Configuration interaction CID   -0.928 -0.964 -0.610 -0.669     -0.128                  
CISD   -0.928 -0.952 -0.612 -0.660     -0.116                  
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   -0.921 -0.923 -0.601 -0.627 -0.627 -0.008 -0.075 -0.075 -0.110   -0.747 0.033   0.309 0.549  
QCISD(T)         -0.617             -0.744 0.060        
Coupled Cluster CCD   -0.920 -0.937 -0.600 -0.637 -0.637 -0.032 -0.089 -0.089 -0.138   -0.767 0.004   0.283 0.522  
CCSD         -0.629             -0.750 0.029        
CCSD(T)         -0.618             -0.745 0.058 0.435 0.357 0.613 0.687
CCSD(T)=FULL         -0.616             -0.742 0.058 0.434 0.360 0.614 0.686
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 -0.804 -0.722 -0.743 -0.660 -1.307 -1.267
density functional B3LYP 0.488 0.517 0.509 0.541 -0.043 -0.042
Moller Plesset perturbation MP2 -0.555 -0.369 -0.437 -0.278 -1.144 -1.042
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.