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Calculated Ionization Energy for NF2 (Difluoroamino radical)

20 09 09 14 00
Experimental Ionization Energy is 11.628 ± 0.01 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 11.683

Ionization Energies 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 daug-cc-pVTZ
hartree fock HF 10.184 13.188 13.188 13.308 11.795 11.795 12.007 11.867 11.867 11.510   11.939 11.829 11.690 11.682 11.882 11.722 11.709
density functional LSDA 8.637 11.989 11.989 12.504 11.545 11.545 12.003 11.848 11.848 11.405     11.596 11.774   11.914    
BLYP 8.252 11.436 11.436 12.003 11.132 11.132 11.675 11.441 11.440 10.998     11.193 11.409        
B1B95 9.157 12.383 12.383 12.779 11.438 11.592 11.966 11.802 11.802 11.404     11.649 11.533   11.703    
B3LYP 9.089 12.211 12.212 12.666 11.616 11.616 12.058 11.862 11.862 11.445   12.014 11.669 11.791   11.965 11.891  
B3LYPultrafine         11.615                       11.891  
B3PW91 9.122 12.302 12.302 12.668 11.580 11.580 11.942 11.792 11.792 11.403     11.642 11.692        
mPW1PW91 9.249 12.362 12.404 12.743 11.581 11.581 11.944 11.778 11.812 11.432     11.642 11.678        
M06-2X     12.619   11.627                          
PBEPBE 8.280 11.540     11.097 11.097 11.573 11.365 11.364 10.963     11.171 11.321        
PBE1PBE         11.529                          
HSEh1PBE   12.311     11.541   11.912             11.656        
TPSSh         11.465   11.847     11.293       11.602        
wB97X-D     12.356   11.553   11.894   11.743     11.788 11.894 11.583     11.636  
B97D3   11.807     11.228   11.649   11.469   11.489 11.604   11.394     11.495  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 8.156 11.641 11.641 12.177 11.203 11.203 11.605 11.273 11.273 11.056   11.466 11.171 11.378   11.567    
MP2=FULL 8.154 11.639     11.195 11.194 11.596 11.270 11.270       11.167          
MP3         11.570                          
MP3=FULL         11.561   11.902                      
MP4         10.989                 11.206        
B2PLYP         11.383                 11.554        
Configuration interaction CID         11.574                          
CISD         11.509                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   11.646     11.308 11.308 11.688 11.391 11.392       11.288          
QCISD(T)         11.190                          
Coupled Cluster CCD         11.512                          
CCSD         11.407                          
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 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 13.561 12.058 13.397 11.981 13.463 13.452     11.708
density functional B3LYP 13.120 12.078 13.026 12.052 12.929 12.905     11.848
PBEPBE                 11.389
Moller Plesset perturbation MP2 12.533 11.531 12.430 11.509 12.421 12.408     11.432
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.