National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 PM3  
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 0.699

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 -9.101 -1.191 -1.138 -0.945 -0.886 -0.886 -0.415 -0.418 -0.419 -0.799   -0.715 -1.110 -0.718 -0.501 -0.366 -0.323 -0.323 -0.317
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    
BLYP -7.740 -0.167 -0.157 0.107 0.126 0.126 0.844 0.765 0.765 0.174     -0.145 0.349          
B1B95 -7.751   -0.187 0.053 0.074 0.074 0.641 0.612 0.612 0.116     -0.159 0.237   0.665 0.690    
B3LYP -7.558 0.008 0.020 0.265 0.286 0.286 0.906 0.867 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 0.040 0.052 0.254 0.281 0.281 0.792 0.785 0.785 0.331     0.053 0.458          
mPW1PW91 -7.566 -0.003 0.011 0.208 0.236 0.236 0.739 0.724 0.724 0.288     0.011 0.407   0.772 0.805    
M06-2X     -0.083                                
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   0.763 0.383   0.328     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) 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 -9.101 -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     -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   -0.925     -0.628       -0.068         0.040     0.591    
B2PLYP                           0.254          
Configuration interaction CID   -0.928 -0.964 -0.610 -0.669     -0.129                      
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) 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   -0.921 -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 0.059          
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 0.356 0.612 0.686  
CCSD(T)=FULL         -0.616               -0.743 0.057 0.433 0.359 0.613 0.685  
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 -0.804 -0.722 -0.743 -0.660 -1.307 -1.267     -0.640
density functional B3LYP 0.488 0.517 0.509 0.541 -0.043 -0.042     0.560
PBEPBE                 0.466
Moller Plesset perturbation MP2 -0.555 -0.369 -0.437 -0.278 -1.144 -1.042     0.014
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.