return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for NF (nitrogen fluoride)

18 06 04 13 53
Experimental Electron Affinity is 0.49999 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.263

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     0.882           -1.404       -1.668 -0.894
ROHF     -1.829                      
density functional BLYP     -1.097                   -0.364  
B1B95                         -0.467  
B3LYP                 0.113       -0.255  
B3LYPultrafine                       0.423    
B3PW91                         -0.386  
mPW1PW91                         -0.436  
M06-2X   -1.380 -0.944                      
PBEPBE                         -0.453  
PBE1PBE     -1.048                      
HSEh1PBE 0.751   -0.957 0.247             -0.414      
TPSSh     -0.975 0.243     -1.029       -0.416      
wB97X-D   -1.415 -0.926 0.254   -0.583     -0.087 0.254 -0.424 0.172    
B97D3 -1.714   -1.102 0.256   -0.709   0.172 -0.144   -0.513 0.220    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     -1.279   -1.070       -0.479       -0.588  
MP3=FULL     -1.253 -0.156                    
MP4                     -0.485      
B2PLYP     -1.074               -0.447      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         -0.648  
Coupled Cluster CCSD(T)                         -0.595  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z 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                 -1.485
density functional B3LYP                 0.037
PBEPBE                 -0.140
Moller Plesset perturbation MP2                 -0.307
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.