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XVII.C.1.

Calculated Ionization Energy for BF (Boron monofluoride)

Experimental Ionization Energy is 11.12 ± 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 PM6  
composite G4 11.194

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 7.087 10.103 10.103 10.103 9.667 9.667 9.861 9.851 9.851 9.639 9.856 9.914 9.824 9.808 9.933 9.825 9.806 9.824
density functional SVWN   11.486     11.207   11.483                      
BLYP 7.997 10.883 10.883 10.891 10.601 10.601 10.919 10.835 10.835 10.618   10.845 10.851         10.851
B1B95 8.194 10.986 10.986 11.009 10.629 10.675 10.917 10.868 10.868 10.666   10.910 10.802 10.790 10.927 10.815 10.794 10.802
B3LYP 8.241 11.116 11.116 11.121 10.802 10.802 11.078 11.019 11.019 10.808 11.055 11.043 11.022 11.021 11.136 11.041 11.026 11.022
B3LYPultrafine         10.802                     11.041    
B3PW91 8.202 11.035 11.035 11.051 10.717 10.717 10.943 10.898 10.898 10.705   10.941 10.890         10.890
mPW1PW91 8.167 10.982 11.007 11.020 10.658 10.658 10.892 10.837 10.859 10.664   10.884 10.830         10.830
M06-2X         10.744                          
PBEPBE 8.024 10.912 10.912 10.926 10.625 10.625 10.906 10.827 10.827 10.621   10.860 10.834 10.835     10.844 10.834
PBE1PBE         10.662                          
HSEh1PBE         10.659                          
TPSSh         10.706   10.937           10.874          
Moller Plesset perturbation MP2 7.010 10.347 10.347 10.420 10.355 10.355 10.625 10.572 10.572 10.475 10.618 10.566 10.713 10.766 10.720 10.756 10.784 10.713
MP2=FULL 7.014 10.353 10.353 10.426 10.355 10.355 10.624 10.583 10.583 10.470   10.571 10.711 10.776     10.792 10.711
MP3         10.614                          
MP3=FULL         10.609   10.861                      
MP4   10.543     10.626       10.862       10.987          
B2PLYP         10.624               10.886          
Configuration interaction CID   10.581 10.581 10.680 10.519     10.708                    
CISD   10.528 10.528 10.622 10.489     10.682                    
Quadratic configuration interaction QCISD   10.596 10.596 10.713 10.657 10.657 10.923 10.890 10.890 10.777   10.901 11.005         11.005
QCISD(T)         10.682             10.920 11.037   11.083 11.078    
Coupled Cluster CCD   10.681 10.681 10.808 10.709 10.709 10.966 10.933 10.933 10.817   10.952 11.037   11.091 11.067    
CCSD(T)                       10.929 11.044 11.078 11.091 11.084 11.092 11.044
CCSD(T)=FULL         10.686                 11.074     11.086  

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 10.341 9.923 10.255 9.884 10.400 10.383
density functional B3LYP 11.398 11.033 11.313 11.007 11.476 11.442
Moller Plesset perturbation MP2 10.742 10.623 10.699 10.617 10.760 10.750
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.