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Calculated Ionization Energy for HF (Hydrogen fluoride)

20 09 09 14 00
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 AM1  
PM3  
PM6  
composite G2 16.011
G3 15.970
G3B3 15.988
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 10.313 13.339 13.339 13.969 13.893 13.929 14.265 14.106 14.112 13.895 14.223 14.168 13.984 14.123 14.156 14.271 14.182 14.173 14.123 14.259 14.170
density functional LSDA 12.246     16.261 16.291     16.676                     16.844    
BLYP 11.479 14.423 14.423 15.248 15.266 15.303 16.019 15.630 15.658 15.295 16.043 15.928 15.345 15.812   16.031 16.020   15.812 16.032 16.012
B1B95 11.683 14.646 14.646 15.400 15.368 15.599 15.979 16.008 15.727 15.431 15.943 15.846 15.494 15.777   15.951 15.907   15.747 15.947 15.896
B3LYP 11.702 14.654 14.654 15.436 15.441 15.476 16.084 15.770 15.794 15.466 16.101 16.004 15.525 15.914 16.012 16.098 16.073 16.072 15.914 16.096 16.064
B3LYPultrafine   14.654     15.441 15.476 16.084 15.770   15.466 16.101 16.004 15.525 15.914   16.097 16.073     16.096 16.064
B3PW91 11.736 14.734 14.734 15.459 15.455 15.489 16.019 15.757 15.780 15.473 16.029 15.935 15.546 15.865   16.036 15.992   15.865 16.032 15.981
mPW1PW91 11.685 14.659 14.679 15.389 15.362 15.395 15.923 15.650 15.688 15.394 15.936 15.844 15.450 15.753   15.956 15.900   15.753 15.951 15.890
M06-2X 11.792 14.802 14.802 15.437 15.434 15.471 15.956 15.746 15.771 15.480 15.995 15.915 15.531 15.906   15.982 16.013     15.978 16.001
PBEPBE 11.564 14.568 14.568 15.348 15.361 15.399 16.053 15.689 15.721 15.386 16.066 15.960 15.450 15.856   16.070 16.045   15.856 16.068 16.038
PBEPBEultrafine   14.568     15.361 15.399 16.053 15.690   15.386 16.066 15.960 15.450 15.856   16.069 16.045     16.068 16.038
PBE1PBE 11.599 14.608 14.608 15.332 15.326 15.528 15.893 15.612 15.636 15.343 15.893 15.808 15.417 15.730   15.909 15.866     15.904 15.856
HSEh1PBE 11.587 14.603 14.603 15.323 15.317 15.352 15.888 15.607 15.631 15.334 15.888 15.809 15.405 15.726   15.900 15.861     15.896 15.851
TPSSh 11.546 14.560 14.560 15.270 15.248 15.273 15.824 15.562 15.569 15.256 15.828 15.746 15.325 15.662 15.744 15.838 15.803 15.804   15.833 15.793
wB97X-D 11.749 14.782 14.782 15.493 15.493 15.525 16.030 15.770 15.786 15.507 16.022 15.888 15.573 15.823 15.893 16.039 15.935 15.938   16.032 15.922
B97D3 11.806 14.755 14.755 15.459 15.464 15.496 16.086 15.770 15.794 15.486 16.092 15.986 15.553 15.893 15.993 16.108 16.058 16.063   16.104 16.050
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 10.520 14.205 14.205 15.105 15.312 15.403 15.936 15.524 15.622 15.564 16.155 15.814 15.403 15.968 16.167 16.049 16.166 16.244 15.968 16.045 16.157
MP2=FULL 10.521 14.207 14.207 15.107 15.316 15.408 15.941 15.533 15.632 15.572 16.168 15.821 15.408 15.982 16.183 16.053 16.182 16.260 15.982 16.050 16.174
MP3         15.109   15.705                            
MP3=FULL         15.111   15.662                            
MP4   14.140     15.128       15.449         15.790              
B2PLYP 11.256 14.428 14.428 15.242 15.298 15.351 15.927 15.582 15.628 15.391 16.001 15.832 15.384 15.813   15.971 15.985     15.969 15.977
B2PLYP=FULL 11.256 14.429 14.429 15.242 15.299 15.352 15.928 15.585 15.631 15.393 16.005 15.834 15.385 15.817   15.972 15.990     15.971 15.982
B2PLYP=FULLultrafine 11.256 14.429 14.429 15.242 15.299 15.353 15.929 15.585 15.631 15.393 16.005 15.834       15.972       15.971 15.982
Configuration interaction CID   14.085 14.085 14.911 15.031     15.212     15.709   15.112 15.557           15.645 15.696
CISD     14.079 14.899 15.021     15.214     15.721   15.105 15.562           15.655 15.707
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   14.122 14.122 14.964 15.101 15.192 15.691 15.304 15.387 15.337 15.858 15.544 15.189 15.684   15.786 15.858   15.684 15.780 15.849
QCISD(T)         15.108     15.327     15.930 15.586 15.197 15.744   15.823 15.938   15.744 15.821 15.930
QCISD(T)=FULL         15.110   15.714       15.941   15.201 15.757 15.956 15.826 15.953 16.029   15.824 15.946
Coupled Cluster CCD   14.128 14.128 14.976 15.112 15.200 15.671 15.301 15.382 15.342 15.835 15.527 15.195 15.675   15.763 15.835   15.675 15.757 15.825
CCSD         15.103 15.193 15.679 15.301 15.384 15.337 15.847 15.536 15.190 15.679 15.855 15.773 15.847 15.916   15.768 15.837
CCSD=FULL         15.106         15.343 15.859 15.541 15.194 15.692 15.869 15.777 15.862 15.931   15.771 15.853
CCSD(T)         15.108 15.205 15.707 15.326 15.417 15.368 15.925 15.582 15.197 15.741 15.938 15.819 15.933 16.009 15.741 15.817 15.925
CCSD(T)=FULL         15.111           15.937 15.588 15.201 15.754 15.953 15.822 15.948 16.025   15.820 15.941
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 14.175 14.083 14.190 14.118 14.133 14.131     14.158
density functional BLYP                 15.931
B1B95                 15.853
B3LYP 15.689 15.658 15.721 15.722 15.747 15.738     16.007
B3LYPultrafine                 16.007
B3PW91                 15.935
mPW1PW91                 15.843
M06-2X                 15.921
PBEPBE                 15.961
PBEPBEultrafine                 15.961
PBE1PBE                 15.807
HSEh1PBE                 15.808
TPSSh                 15.740
wB97X-D 15.582 15.569 15.625 15.636 15.689 15.682     15.895
B97D3                 15.988
Moller Plesset perturbation MP2 15.414 15.624 15.507 15.704 15.414 15.418     16.042
MP2=FULL                 16.050
B2PLYP                 15.901
B2PLYP=FULL                 15.903
B2PLYP=FULLultrafine                 15.903
Configuration interaction CID                 15.613
CISD                 15.620
Quadratic configuration interaction QCISD                 15.749
QCISD(T)                 15.812
QCISD(T)=FULL                 15.818
Coupled Cluster CCD                 15.734
CCSD                 15.741
CCSD=FULL                 15.748
CCSD(T)                 15.808
CCSD(T)=FULL                 15.815
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.