National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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 AM1  
PM3  
PM6  
composite G2 15.977
G3 15.938
G3B3 15.762
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 15.199 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
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 15.350 15.350 15.808 15.725 15.725 15.198   15.743 15.640 15.524 15.592 15.615 15.740 15.662 15.643 15.592
B3LYPultrafine         15.349                         15.662    
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     15.869   15.619                              
PBEPBE 10.669 14.581 14.581 15.276 14.800 14.800 15.316 15.204 15.204 14.673     15.161 14.987 15.098 15.137     15.182 15.098
PBE1PBE         15.276                              
HSEh1PBE   15.330     15.283   15.658               15.441          
TPSSh         15.072   15.466     14.925         15.267          
wB97X-D     15.500   15.412   15.752   15.718     15.601   15.752 15.469     15.494    
B97D3   14.882     14.962   15.408   15.329   15.300       15.186     15.264    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 10.349 13.947 13.947   14.785 14.785 15.172 15.034 15.035 14.886   15.100 15.251 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                   15.377          
Configuration interaction CID   15.185 15.185 15.858 15.398     15.568                        
CISD   15.111 15.111 15.788 15.348     15.520                        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.