return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 16.458 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        
B3LYP   14.561 14.561   14.687 14.687 15.162 14.980 14.980 14.683   15.109 15.092   15.064 15.098   15.109 15.106
B3LYPultrafine         14.687                         15.109  
B3PW91   14.654 14.654   14.733 14.733 15.136 14.992 14.992 14.709       14.902 15.043        
M06-2X     15.436                                
PBEPBE 9.619 13.774 13.775 14.295 13.914 13.914 14.422 14.224 14.224 13.927     14.351 14.096 14.317 14.361     14.377
TPSSh         14.340   14.763     14.328         14.672        
wB97X-D                                   15.215  
B97D3   13.967     14.037   14.492   14.326   14.471       14.386     14.433  
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
Moller Plesset perturbation MP2 10.725 15.145 15.145 15.654 15.572 15.572 15.962 15.697 15.697     15.843 16.046 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                        
Configuration interaction CID   15.800 15.800 16.359 16.095     16.235                      
CISD   15.693 15.693 16.242 16.011     16.156                      
Coupled Cluster CCD   15.565 15.565 16.146 15.939 15.939 16.287 16.063 16.063         16.006     16.352    
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

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         17.126 16.482 17.076 16.505 17.194  
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.