return to home page

XVII.C.1.

Calculated Ionization Energy for HF (Hydrogen fluoride)

Experimental Ionization Energy is 16.03 ± 0.04 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 15.961
CBS-Q 16.048

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 10.313 13.339 13.339 13.969 13.893 13.929 14.265 14.106 14.112 13.895 14.167 13.984 14.123 14.156 14.271 14.182 14.173 14.123
density functional LSDA 12.246 15.417 15.417 16.261 16.291 16.330 16.987 16.676 16.713 16.342   16.393 16.844   17.009     16.844
SVWN   15.417         16.987                      
BLYP 11.479 14.423 14.423 15.248 15.266 15.303 16.018 15.630 15.658 15.295   15.345 15.812         15.812
B1B95 11.710 14.622 14.622 15.365 15.338 15.410 15.949 15.670 15.696 15.402   15.466 15.747 15.826 15.921 15.877 15.873 15.747
B3LYP 11.702 14.654 14.654 15.436 15.440 15.476 16.084 15.770 15.794 15.466 16.004 15.525 15.914 16.012 16.097 16.073 16.072 15.914
B3LYPultrafine         15.441                          
B3PW91 11.736 14.734 14.734 15.459 15.455 15.489 16.019 15.757 15.780 15.473   15.546 15.865         15.865
mPW1PW91 11.685 14.659 14.679 15.389 15.362 15.395 15.923 15.650 15.688 15.394   15.450 15.753         15.753
M06-2X         15.434                          
PBEPBE 11.564 14.568 14.568 15.348 15.361 15.399 16.052 15.689 15.721 15.386   15.450 15.856 15.967     16.045 15.856
PBE1PBE         15.326                          
HSEh1PBE         15.317                          
TPSSh             15.824                      
Moller Plesset perturbation MP2 10.520 14.205 14.205 15.106 15.312 15.404 15.937 15.524 15.622 15.564 15.814 15.403 15.968 16.168 16.049 16.166 16.244 15.968
MP2=FULL 10.521 14.207 14.207 15.107 15.316 15.409 15.941 15.533 15.632 15.572   15.408 15.982 16.183 16.053   16.260 15.982
MP3         15.109                          
MP3=FULL         15.111   15.662                      
MP4   14.140     15.128       15.449       15.790          
B2PLYP         15.298               15.813          
Configuration interaction CID   14.085 14.085 14.911 15.031     15.212                    
CISD     14.079 14.899 15.021     15.214                    
Quadratic configuration interaction QCISD   14.122 14.122 14.964 15.101 15.193 15.692 15.303 15.387 15.337   15.189 15.684         15.684
QCISD(T)         15.108             15.197 15.744   15.823 15.938   15.744
Coupled Cluster CCD   14.128 14.128 14.976 15.112 15.200 15.671 15.300 15.382 15.342   15.195 15.675   15.764 15.835   15.675
CCSD(T)                       15.197 15.741 15.938 15.819 15.933 16.009 15.741
CCSD(T)=FULL         15.111                 15.953     16.025  

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 14.175 14.083 14.190 14.118 14.133 14.131
density functional B3LYP 15.689 15.658 15.722 15.722 15.747 15.738
Moller Plesset perturbation MP2 15.414 15.625 15.508 15.705 15.414 15.418
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.