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XVII.C.1.

Calculated Ionization Energy for BF3 (Borane, trifluoro-)

Experimental Ionization Energy is 15.7 ± 0.3 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 15.839
CBS-Q 16.127

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
hartree fock HF 12.640 16.553 16.553 16.996 16.338 16.338 16.570 16.454 16.454 16.242 16.476 16.485 16.462 16.446 16.561 16.451  
density functional LSDA 10.321 14.573 14.573 15.143 14.750 14.750 15.249 15.101 15.101 14.785   14.924 15.187 15.212 15.237 15.223 15.218
BLYP 9.458 13.594 13.594 14.148 13.785 13.785 14.352 14.135 14.135 13.811   13.965 14.244        
B1B95 10.519 14.589 14.589 15.101 14.565 14.681 15.095 14.937 14.937 14.668   14.850 14.866 14.878 14.946 14.893 14.882
B3LYP 10.408 14.561 14.561 15.072 14.687 14.687 15.162 14.980 14.980 14.683 15.109   15.064 15.098 15.130 15.109 15.106
B3LYPultrafine         14.687                     15.109  
B3PW91 10.504 14.654 14.654 15.135 14.733 14.733 15.136 14.992 14.992 14.709   14.902 15.043        
mPW1PW91 10.623 14.719 14.769 15.253 14.778 14.778 15.183 15.026 15.069 14.797   14.948 15.077        
PBEPBE 9.619 13.774 13.775 14.295 13.914 13.914 14.422 14.224 14.224 13.927   14.096 14.317 14.361     14.377
PBE1PBE         14.762                        
TPSSh             14.763                    
Moller Plesset perturbation MP2 10.725 15.145 15.145 15.654 15.572 15.572 15.962 15.697 15.697   15.843 15.618     15.997    
MP2=FULL 10.724 15.145 15.145 15.654 15.575 15.575 15.965 15.706 15.706     15.621          
MP3         15.907                        
MP3=FULL         15.909   16.244                    
MP4   21.056             20.727                
Configuration interaction CID   15.800 15.800 16.359 16.095     16.235                  
CISD   15.693 15.693 16.242 16.011     16.156                  
Quadratic configuration interaction QCISD   14.914 14.914 15.498 15.367 15.367 15.740 15.495 15.495     15.430          
QCISD(T)         17.078             23.526     14.747    
Coupled Cluster CCD   15.565 15.565 16.146 15.939 15.939 16.287 16.063 16.063     16.006     16.352    
CCSD         15.429                        
CCSD(T)                       16.737     15.076    

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 17.126 16.482 17.076 16.505 17.194  
density functional B3LYP 15.391 14.978 15.367 15.022 15.407 15.391
Moller Plesset perturbation MP2 15.933 15.831 15.912 15.869 15.909 15.904
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.