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Calculated Electron Affininty for PN (Phosphorus mononitride)

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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
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          
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    
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.