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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 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 PM6  
composite 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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    
SVWN   -0.185     0.001   0.747       0.432            
BLYP -6.422 -0.837 -1.056 -0.347 -0.635 -0.635   -0.294 -0.294 -0.588   -0.806 -0.327        
B1B95 -6.134 1.943 -0.911 -0.218 -0.505 -0.572 0.059 -0.330 -0.330 -0.534   -0.709 -0.264   0.181 0.182  
B3LYP -6.110 -0.492 -0.767 -0.024 -0.377 -0.377 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 -0.355 -0.637 0.062 -0.291 -0.291 0.321 -0.045 -0.045 -0.256   -0.422 -0.034        
mPW1PW91 -6.008 -0.305 -0.628 0.083 -0.262 -0.262 0.342 -0.022 -0.046 -0.254   -0.393 -0.014        
M06-2X     -0.476   -0.476                        
PBEPBE -6.280 -0.614 -0.840 -0.164 -0.453 -0.453 0.281 -0.162 -0.162 -0.409     -0.171        
PBE1PBE         -0.316                        
HSEh1PBE   -0.379     -0.321   0.305           -0.067        
TPSSh         -0.327   0.279     -0.296     -0.074        
wB97X-D     -0.711   -0.361   0.242   -0.123   -0.018 0.242 -0.120     0.283  
B97D3   -0.597     -0.484       -0.195             0.250  
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 -9.848 -3.152 -2.782 -2.691 -2.172 -2.162 -1.386 -1.873 -1.865 -1.741 -1.716 -2.246 -1.506 -1.167 -1.161 -0.945 -0.867
MP2=FULL   -3.158     -2.164 -2.164 -1.386 -1.866 -1.866 -1.735   -2.247 -1.499 -1.157      
MP3         -1.432                        
MP3=FULL         -1.026                        
MP4         -1.892               -1.237        
B2PLYP         -0.846               -0.430        
Configuration interaction CID         -1.362     -1.091                  
CISD         -1.213                        
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   -1.240     -1.051 -1.051 -0.338 -0.789 -0.789 -0.660   -1.093 -0.427        
QCISD(T)         -1.160                        
Coupled Cluster CCD         -1.545     -1.257       -1.592          
CCSD         -1.069                        
CCSD(T)                         -0.525        
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 0.785 -0.141 0.803 -0.111 0.464 0.413
density functional B3LYP 0.302 -0.042 0.292 -0.018 -0.020 -0.065
Moller Plesset perturbation MP2 -2.352 -1.763 -2.378 -1.739 -2.685 -2.693
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.