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XVII.C.1.

Calculated Ionization Energy for BCl (boron monochloride)

Experimental Ionization Energy is 10.2 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 10.044
CBS-Q 10.038

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 8.056 9.409 8.996 9.213 8.743 8.743 8.853 8.858 8.858 8.679 8.853 8.876 8.781 8.759 8.881 8.782 8.759 8.757
density functional LSDA 8.805 6.940 10.410 10.536 10.208 10.208 10.348 10.353 10.353 10.171   10.336 10.299   10.383      
SVWN   10.701     10.208   10.348                      
BLYP   10.093 9.808 9.936 9.608 9.608 9.773 9.759 9.759 9.579   9.727 9.701          
B1B95 8.531 6.779 9.902 10.056 9.680 9.680 9.799 9.792 9.792 9.634   9.801 9.730   9.831      
B3LYP 8.539 10.321 10.008 10.158 9.800 9.800 9.942 9.935 9.935 9.761 9.929 9.921 9.874 9.860 9.971 9.881 9.863 9.853
B3LYPultrafine         9.800                          
B3PW91   10.289 9.967 10.111 9.741 9.741 9.845 9.830 9.830 9.684   9.850 9.774          
mPW1PW91 9.022 10.231 9.927 10.078 9.675 9.675 9.787 9.765 9.789 9.640   9.783 9.712          
M06-2X         9.764                          
PBEPBE   10.155 9.861 9.988 9.651 9.651 9.787 9.766 9.766 9.602     9.712          
PBE1PBE         9.683                          
HSEh1PBE         9.675                          
TPSSh             9.817                      
Moller Plesset perturbation MP2   9.591 9.339 9.417 9.272 9.272 9.412 9.474 9.474 9.490 9.483 9.505 9.637 9.690 9.624 9.673 9.707  
MP2=FULL   9.595     9.263 9.263 9.404 9.478 9.478     9.504   9.683       9.605
MP3         9.492                          
MP3=FULL         9.479   9.610                      
MP4         9.501               9.878          
B2PLYP         9.587               9.759          
Configuration interaction CID         9.429     9.605                    
CISD         9.396                          
Quadratic configuration interaction QCISD   9.824     9.550 9.550 9.671 9.749 9.749     9.792 9.894          
QCISD(T)         9.541                          
Coupled Cluster CCD         9.608     9.800       9.845            
CCSD         9.574                          
CCSD(T)                       9.798 9.924   9.930 9.961    

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 9.463 8.940 9.365 8.877 9.441 9.376
density functional B3LYP 10.394 9.962 10.290 9.902 10.381 10.312
Moller Plesset perturbation MP2 9.672 9.516 9.621 9.494 9.602 9.563
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.