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Calculated Ionization Energy for NF (nitrogen fluoride)

20 09 09 14 00
Experimental Ionization Energy is 12.1 ± 0.4 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
composite G4 12.257

Ionization Energies 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     9.508           12.391       12.230 12.241
ROHF     12.263                      
density functional BLYP     12.003                   12.127  
B1B95                         12.131  
B3LYP                 12.567       12.433  
B3LYPultrafine                       12.494    
B3PW91                         12.411  
mPW1PW91                         12.387  
M06-2X   13.068 12.375                      
PBEPBE                         12.145  
PBE1PBE     12.343                      
HSEh1PBE 10.638   12.270 12.483             12.285      
TPSSh     12.269 12.486     12.126       12.303      
wB97X-D   12.954 12.349 12.538   12.402     12.418 12.538 12.291 12.323    
B97D3 12.676   12.198 12.446   12.295   12.308 12.387   12.258 12.324    
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     12.013   11.991       12.099       12.117  
MP3=FULL     12.250 12.450                    
MP4                     11.874      
B2PLYP     12.155               12.222      
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                         12.139  
Coupled Cluster CCSD(T)                         12.090  
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

Ionization Energies 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                 12.238
density functional B3LYP                 12.464
PBEPBE                 12.182
Moller Plesset perturbation MP2                 12.146
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.