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Calculated Ionization Energy for BrCl (Bromine monochloride)

20 09 09 14 00
Experimental Ionization Energy is 11.1 ± 0.2 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 PM3  
composite G3B3 11.041
G4 11.020

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     10.565           10.541       10.379
density functional BLYP     10.563                    
B3LYP                 11.008        
B3LYPultrafine                       10.919  
M06-2X   11.044 11.211                    
PBE1PBE     10.966                    
HSEh1PBE 11.307   10.948 10.991             10.868    
TPSSh     10.885 10.924     10.753       10.818    
wB97X-D   10.973 11.037 11.070   11.101     11.041 78.210 10.926 10.924  
B97D3 10.928   10.692 10.758   10.823   10.676 10.759   10.672 10.679  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     10.905   10.929       10.930        
MP3=FULL     10.912 10.946                  
B2PLYP     10.853               10.867    
Coupled Cluster CCSD(T)=FULL     10.719                    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 10.370
density functional B3LYP                 10.892
PBEPBE                 10.653
Moller Plesset perturbation MP2                 11.000
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.