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XVII.C.1.

Calculated Ionization Energy for F2 (Fluorine diatomic)

Experimental Ionization Energy is 15.697 ± 0.003 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 15.716
CBS-Q 16.140

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 12.207 16.021 16.021 16.365 15.354 15.354 15.500 15.471 15.471 15.085 15.359 15.525 15.199 15.156 15.381 15.193 15.156 15.199
density functional LSDA 11.197 15.301 15.301 16.045 15.532 15.532 16.037 15.996 15.996 15.418   15.712 15.864   15.979     15.864
SVWN   15.301         16.037                      
BLYP 10.596 14.438 14.438 15.204 14.776 14.776 15.364 15.222 15.222 14.653   14.945 15.143         15.143
B1B95 11.449 15.249 15.249 15.849 15.123 15.243 15.623 15.575 15.575 15.087   15.425 15.274 15.275 15.425 15.321 15.295 15.274
B3LYP 11.407 15.233 15.233 15.906 15.351 15.350 15.808 15.725 15.725 15.198 15.743 15.524 15.592 15.615 15.740 15.662 15.643 15.592
B3LYPultrafine         15.349                          
B3PW91 11.462 15.341 15.341 15.929 15.333 15.333 15.704 15.669 15.669 15.173   15.518 15.492         15.492
mPW1PW91 11.561 15.389 15.422 15.985 15.327 15.327 15.694 15.643 15.670 15.187   15.514 15.463         15.463
M06-2X         15.619                          
PBEPBE 10.669 14.581 14.581 15.276 14.800 14.800 15.316 15.204 15.204 14.673   14.987 15.098 15.137     15.182 15.098
PBE1PBE         15.276                          
HSEh1PBE         15.283                          
TPSSh             15.466                      
Moller Plesset perturbation MP2 10.349 13.947 13.947   14.785 14.785 15.172 15.034 15.035 14.886 15.100 14.861 15.214 15.362 15.257 15.348 15.419 15.214
MP2=FULL 10.349 13.948 13.948   14.788 14.788 15.175 15.044 15.044 14.892   14.864 15.224 15.380 15.260   15.435 15.224
MP3         15.394                          
MP3=FULL         15.396   15.700                      
MP4   14.556     15.067       15.232       15.328          
B2PLYP         15.114                          
Configuration interaction CID   15.185 15.185 15.858 15.398     15.568                    
CISD     15.111 15.788 15.348     15.520                    
Quadratic configuration interaction QCISD   14.994 14.994 15.708 15.325 15.325 15.674 15.521 15.521 15.318   15.439 15.577         15.577
QCISD(T)         15.227             15.331 15.490   15.634 15.634    
Coupled Cluster CCD   15.093 15.093 15.809 15.401 15.401 15.713 15.593 15.593 15.398   15.518 15.656   15.748 15.759    
CCSD         15.347                          
CCSD(T)         15.243             15.348 15.505 15.645 15.647 15.646 15.704 15.505
CCSD(T)=FULL         15.244                 15.657     15.712  

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 16.172 15.346 16.097 15.338 16.240 16.236
density functional B3LYP 16.056 15.563 16.032 15.608 16.070 16.055
Moller Plesset perturbation MP2   15.012   15.058    
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.