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 PN (Phosphorus mononitride)

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 PM3  
composite G2 0.021
G3 0.124
G3B3 0.054
G4 0.130
CBS-Q 0.225

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 -5.768 0.226 -0.623 0.621 -0.418 -0.418 0.055 -0.198 -0.198 -0.427   -0.138 -0.532 -0.247 -0.091 0.165 0.115 0.082 -0.135
density functional LSDA -5.848 2.599 -0.412 0.290 0.001 0.001 0.747 0.313 0.313 0.048     -0.154 0.318   0.795      
BLYP -6.422 -0.837 -1.056 -0.347 -0.634 -0.634 0.180 -0.294 -0.294 -0.588     -0.806 -0.326          
B1B95 -6.133   -0.855 -0.121 -0.504 -0.504 0.130 -0.253 -0.253 -0.472     -0.641 -0.264   0.181 0.182    
B3LYP -6.110 -0.492 -0.767 -0.023 -0.376 -0.376 0.330 -0.078 -0.078 -0.338   0.019 -0.536 -0.098 0.112 0.378 0.383 0.384  
B3LYPultrafine         -0.377                            
B3PW91 -6.015 -0.354 -0.636 0.063 -0.291 -0.291 0.322 -0.044 -0.044 -0.256     -0.421 -0.034          
mPW1PW91 -6.008 -0.331 -0.628 0.083 -0.287 -0.287 0.318 -0.046 -0.046 -0.254     -0.417 -0.038          
M06-2X     -0.837   -0.476           0.153                
PBEPBE -6.280 -0.614 -0.840 -0.164 -0.452 -0.452 0.281 -0.162 -0.162 -0.408     -0.601 -0.171          
PBE1PBE         -0.315                            
HSEh1PBE   -0.379     -0.321   0.306             -0.067          
TPSSh         -0.326   0.279     -0.296       -0.073          
wB97X-D     -0.710   -0.361   0.242   -0.123     -0.018 -0.165 -0.120     0.283    
B97D3   -0.597     -0.484   0.190   -0.195   0.206 -0.099   -0.205     0.250   0.486
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 -9.848 -3.152 -2.782 -2.691 -1.465 -2.162 -1.386 -1.235 -1.865 -1.741   -1.716 -2.246 -1.506 -1.167 -1.161 -0.945 -0.867  
MP2=FULL -9.866 -3.158 -2.788 -2.696 -2.164 -2.164 -1.386 -1.866 -1.866 -1.735     -2.247 -1.499 -1.157     -0.851  
MP3         -1.432                            
MP3=FULL         -1.026                            
MP4         -1.892                 -1.237          
B2PLYP         -0.846                 -0.430          
B2PLYP=FULLultrafine         -0.847               -0.975 -0.433     0.083    
Configuration interaction CID   -1.677 -1.863 -1.160 -1.362     -1.091                      
CISD     -1.665 -0.836 -1.213     -0.956                      
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   -1.240 -1.542 -0.676 -1.051 -1.051 -0.338 -0.789 -0.789 -0.660     -1.093 -0.427          
QCISD(T)         -1.160               -1.206 -0.502   -0.094 0.056    
Coupled Cluster CCD   -1.995 -2.084 -1.470 -1.545 -1.545 -0.839 -1.257 -1.257 -1.119     -1.592 -0.875   -0.562 -0.376    
CCSD         -1.069                            
CCSD(T)                         -1.225 -0.525   -0.123 0.027    
CCSD(T)=FULL         -1.181                            
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 0.785 -0.141 0.803 -0.111 0.464 0.413     -0.433
density functional B3LYP 0.303 -0.042 0.292 -0.018 -0.019 -0.065     0.013
PBEPBE                 -0.058
Moller Plesset perturbation MP2 -2.352 -1.763 -2.378 -1.739 -2.685 -2.693     -0.647
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.