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XVII.C.1.

Calculated Ionization Energy for NF2 (Difluoroamino radical)

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
semi-empirical PM3  
PM6  
composite G4 11.683
CBS-Q 11.707

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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
ROHF   13.080     11.629 11.629 11.839 11.699       11.665 11.506      
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  
SVWN   11.989     11.544   12.003                  
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                      
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         11.627                      
PBEPBE 8.280 11.540 11.540 12.023 11.097 11.097 11.573 11.365 11.364 10.963   11.171 11.321      
PBE1PBE         11.529                      
HSEh1PBE         11.541                      
TPSSh             11.847                  
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   11.639     11.195 11.194 11.596 11.270 11.270     11.167        
MP3         11.570                      
MP3=FULL         11.561   11.902                  
MP4         10.987               11.206      
B2PLYP         11.383               11.554      
Configuration interaction CID         11.574                      
CISD         11.509                      
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             11.468        
CCSD         11.405                      

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 13.561 12.058 13.397 11.981 13.463 13.452
density functional B3LYP 13.120 12.078 13.026 12.052 12.929 12.905
Moller Plesset perturbation MP2 12.533 11.531 12.430 11.509 12.421 12.408
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.