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XVII.C.1.

Calculated Ionization Energy for Br2 (Bromine diatomic)

Experimental Ionization Energy is 10.517 ± 0.003 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  
PM6  
composite G4 10.684

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 15.934 10.627 9.993 10.973 10.209 10.209 10.270 10.282   10.065 10.233 10.305 10.105 10.277 10.100
density functional LSDA 8.698 -3.666 10.649 11.262 10.882 10.882 10.983     10.833   10.970 10.950 11.025  
SVWN   10.908         10.983                
BLYP   10.040 9.819 10.412 10.075 10.075   10.249   10.028     10.176    
B1B95 8.492 -2.855 10.172 10.869 10.181 10.392 10.475 10.484 10.484 10.328   10.481 10.272 10.382  
B3LYP 8.402 10.531 10.227 10.891 10.469 10.469 10.581 10.610   10.405 10.582 10.556 10.520 10.616 10.518
B3PW91   10.666 10.321 10.991 10.526 10.526 10.601 10.621   10.453   10.624 10.521    
mPW1PW91 17.279 10.706 10.335 11.028 10.537 10.537 10.614 10.631   10.459   10.635 10.528    
M06-2X         10.795                    
PBEPBE   10.273 10.001 10.614     10.338     10.172   10.318 10.278    
PBE1PBE         10.502                    
HSEh1PBE         10.481                    
TPSSh             10.495                
Moller Plesset perturbation MP2   10.005 10.127 10.385 10.380 10.380 10.461 10.367   10.429 10.419 10.412   10.540  
MP2=FULL   10.002 10.122 10.373 10.382 10.382 10.463 10.392   10.440   10.408 10.526    
MP3         10.404                    
MP3=FULL         10.401   10.479                
MP4   10.064     10.341               10.517    
B2PLYP         10.411               10.480    
Configuration interaction CID   10.209 10.150 10.596 10.398     10.402              
CISD   10.188 10.132 10.576 10.379     10.383              
Quadratic configuration interaction QCISD   10.150 10.150 10.542 10.409 10.409 10.487 10.399   10.460   10.444 10.561    
QCISD(T)         10.349                    
Coupled Cluster CCD   10.176 10.179 10.567 10.439 10.439 10.516 10.430   10.496   10.476      
CCSD         10.415                    
CCSD(T)                       10.379 10.524 10.523 10.582

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 10.826   10.826   10.993 10.870
density functional B3LYP 10.905   10.905   10.999 10.965
Moller Plesset perturbation MP2 10.323   10.323   10.363 10.355
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.